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ENAMINE-ZINC05234811

 MMsINC code: MMs01601143
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C(NCCc1nc2c(n1Cc1c3c(ccc1)cccc3)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C28H25N3O/c1-20-8-6-11-22(18-20)28(32)29-17-16-27-30-25-14-4-5-15-26(25)31(27)19-23-12-7-10-21-9-2-3-13-24(21)23/h2-15,18H,16-17,19H2,1H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -7.62561  SlogP: 5.78509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637318  Sterimol/B1: 2.60884  Sterimol/B2: 5.16567  Sterimol/B3: 5.27451
  Sterimol/B4: 6.63921  Sterimol/L: 18.4186 
 
 Surface and Volume Properties
  Accessible surface: 690.855  Positive charged surface: 387.526  Negative charged surface: 292.664  Volume: 419.5
  Hydrophobic surface: 628.608  Hydrophilic surface: 62.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.