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ENAMINE-ZINC05902773

 MMsINC code: MMs01645029
Type: Neutral
Formula: C27H21N3O
SMILES:   O=C(\C(=C\C=C/1\N(c2c(C=C\1)cccc2)C)\c1[nH]c2c(n1)cccc2)c1cc
ccc1
InChI:   InChI=1/C27H21N3O/c1-30-21(16-15-19-9-5-8-14-25(19)30)17-18-22(26(31)20-10-3-2-4-11-20)27-28-23-12-6-7-13-24(23)29-27/h2-18H,1H3,(H,28,29)/b21-17+,22-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.485 g/mol  logS: -7.14596  SlogP: 5.8763  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565126  Sterimol/B1: 4.0723  Sterimol/B2: 4.46114  Sterimol/B3: 5.79476
  Sterimol/B4: 7.65337  Sterimol/L: 16.9973 
 
 Surface and Volume Properties
  Accessible surface: 671.529  Positive charged surface: 368.269  Negative charged surface: 303.261  Volume: 398.625
  Hydrophobic surface: 620.067  Hydrophilic surface: 51.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.