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COMGENEX-ZINC04508623

 MMsINC code: MMs01143230
Type: Neutral
Formula: C23H25N3O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C23H25N3O2/c1-23(2,3)18-13-11-17(12-14-18)22(27)26-15-7-10-19(26)21-24-20(25-28-21)16-8-5-4-6-9-16/h4-6,8-9,11-14,19H,7,10,15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -7.56373  SlogP: 5.1069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592943  Sterimol/B1: 3.68028  Sterimol/B2: 3.8433  Sterimol/B3: 4.65626
  Sterimol/B4: 5.82862  Sterimol/L: 19.5196 
 
 Surface and Volume Properties
  Accessible surface: 668.182  Positive charged surface: 406.749  Negative charged surface: 261.434  Volume: 372.125
  Hydrophobic surface: 548.678  Hydrophilic surface: 119.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.