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COMGENEX-ZINC06689693

 MMsINC code: MMs01184849
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CC=C)C1CC1
InChI:   InChI=1/C20H25N3O/c1-4-10-23(20(24)17-7-8-17)14-19-21-9-11-22(19)13-18-12-15(2)5-6-16(18)3/h4-6,9,11-12,17H,1,7-8,10,13-14H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -3.2759  SlogP: 4.00564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192373  Sterimol/B1: 2.16633  Sterimol/B2: 3.35005  Sterimol/B3: 5.83293
  Sterimol/B4: 9.15173  Sterimol/L: 14.7282 
 
 Surface and Volume Properties
  Accessible surface: 600.794  Positive charged surface: 392.649  Negative charged surface: 208.145  Volume: 345.25
  Hydrophobic surface: 467.834  Hydrophilic surface: 132.96
 
 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.