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COMGENEX-ZINC06669234

 MMsINC code: MMs01177428
Type: Neutral
Formula: C22H23N3O3
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)COCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H23N3O3/c26-20(16-27-15-17-9-3-1-4-10-17)25-14-8-7-13-19(25)22-23-21(24-28-22)18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.88856  SlogP: 4.3689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110291  Sterimol/B1: 3.47805  Sterimol/B2: 4.21798  Sterimol/B3: 5.6069
  Sterimol/B4: 9.72153  Sterimol/L: 13.9509 
 
 Surface and Volume Properties
  Accessible surface: 682.385  Positive charged surface: 430.19  Negative charged surface: 252.195  Volume: 366.75
  Hydrophobic surface: 616.298  Hydrophilic surface: 66.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.