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PUBCHEM-ZINC04185406

 MMsINC code: MMs03097068
Type: Neutral
Formula: C32H37N5O3
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)C(CC)c1ccccc1)c1ccccc1)CC(=O)NCCc1n
cccc1
InChI:   InChI=1/C32H37N5O3/c1-2-28(25-11-5-3-6-12-25)30(39)35-21-17-32(18-22-35)31(40)36(24-37(32)27-14-7-4-8-15-27)23-29(38)34-20-16-26-13-9-10-19-33-26/h3-15,19,28H,2,16-18,20-24H2,1H3,(H,34,38)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.68 g/mol  logS: -5.29525  SlogP: 3.60157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864639  Sterimol/B1: 3.22816  Sterimol/B2: 5.26199  Sterimol/B3: 6.41219
  Sterimol/B4: 9.62032  Sterimol/L: 22.1245 
 
 Surface and Volume Properties
  Accessible surface: 876.988  Positive charged surface: 595.939  Negative charged surface: 281.048  Volume: 534.375
  Hydrophobic surface: 761.449  Hydrophilic surface: 115.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.