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PUBCHEM-ZINC05487748

 MMsINC code: MMs03283640
Type: Neutral
Formula: C44H46N4
SMILES:   n1cc2c(cc1)c(c1n(c3c(c1c2C)cccc3)CCCCCCCCCCn1c2c(c3c1cccc3)c
(c1c(ccnc1)c2C)C)C
InChI:   InChI=1/C44H46N4/c1-29-37-27-45-23-21-33(37)31(3)43-41(29)35-17-11-13-19-39(35)47(43)25-15-9-7-5-6-8-10-16-26-48-40-20-14-12-18-36(40)42-30(2)38-28-46-24-22-34(38)32(4)44(42)48/h11-14,17-24,27-28H,5-10,15-16,25-26H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 630.88 g/mol  logS: -12.6166  SlogP: 12.5863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173692  Sterimol/B1: 2.45232  Sterimol/B2: 4.91554  Sterimol/B3: 5.43333
  Sterimol/B4: 8.80786  Sterimol/L: 26.3863 
 
 Surface and Volume Properties
  Accessible surface: 1021.9  Positive charged surface: 655.559  Negative charged surface: 319.836  Volume: 657
  Hydrophobic surface: 989.564  Hydrophilic surface: 32.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.