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COMGENEX-ZINC04423791

 MMsINC code: MMs01138973
Type: Neutral
Formula: C25H29N3O3
SMILES:   O1C(CN(CC1C)C(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1ccc(cc1C)C)C
InChI:   InChI=1/C25H29N3O3/c1-16-9-10-23(17(2)11-16)28-24(25(29)27-14-18(3)31-19(4)15-27)13-22(26-28)20-7-6-8-21(12-20)30-5/h6-13,18-19H,14-15H2,1-5H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.7577  SlogP: 4.41414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683613  Sterimol/B1: 2.41976  Sterimol/B2: 2.65178  Sterimol/B3: 4.44902
  Sterimol/B4: 12.5257  Sterimol/L: 16.2524 
 
 Surface and Volume Properties
  Accessible surface: 709.039  Positive charged surface: 471.374  Negative charged surface: 237.665  Volume: 419.125
  Hydrophobic surface: 613.111  Hydrophilic surface: 95.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.