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COMGENEX-ZINC06724481

 MMsINC code: MMs01195104
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCc1ccncc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H23N3O2/c1-29-19-6-4-5-18(13-19)21(22-16-26-23-8-3-2-7-20(22)23)14-24(28)27-15-17-9-11-25-12-10-17/h2-13,16,21,26H,14-15H2,1H3,(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -3.9669  SlogP: 4.6763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12768  Sterimol/B1: 2.4196  Sterimol/B2: 3.24157  Sterimol/B3: 5.30525
  Sterimol/B4: 10.7973  Sterimol/L: 17.6934 
 
 Surface and Volume Properties
  Accessible surface: 690.298  Positive charged surface: 475.984  Negative charged surface: 211.781  Volume: 381.25
  Hydrophobic surface: 588.605  Hydrophilic surface: 101.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.