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COMGENEX-ZINC06769223

MMsINC code: MMs01202677

Type: Neutral
Formula: C18H25N3O
SMILES:   O=C(N(Cc1ccccc1C)CCCC)c1n(nc(c1)C)C
InChI:   InChI=1/C18H25N3O/c1-5-6-11-21(13-16-10-8-7-9-14(16)2)18(22)17-12-15(3)19-20(17)4/h7-10,12H,5-6,11,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -3.5074  SlogP: 4.10504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195272  Sterimol/B1: 2.93024  Sterimol/B2: 5.12165  Sterimol/B3: 5.82727
  Sterimol/B4: 6.75414  Sterimol/L: 14.5813 
 
 Surface and Volume Properties
  Accessible surface: 573.408  Positive charged surface: 405.619  Negative charged surface: 167.789  Volume: 317.75
  Hydrophobic surface: 508.644  Hydrophilic surface: 64.764
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.