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COMGENEX-ZINC04590003

 MMsINC code: MMs01150307
Type: Neutral
Formula: C21H24N4O3
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)Nc1cc(ccc1)C)C
InChI:   InChI=1/C21H24N4O3/c1-14-7-6-8-16(13-14)23-21(27)22-15(2)19-24-18-10-5-4-9-17(18)20(26)25(19)11-12-28-3/h4-10,13,15H,11-12H2,1-3H3,(H2,22,23,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -4.86688  SlogP: 3.33742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07325  Sterimol/B1: 3.99543  Sterimol/B2: 4.25477  Sterimol/B3: 4.87516
  Sterimol/B4: 6.4365  Sterimol/L: 18.2241 
 
 Surface and Volume Properties
  Accessible surface: 676.232  Positive charged surface: 456.373  Negative charged surface: 219.858  Volume: 371.75
  Hydrophobic surface: 574.248  Hydrophilic surface: 101.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.