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AURORAFEINCHEMIE-ZINC06740944

 MMsINC code: MMs00480747
Type: Neutral
Formula: C23H21N3O2
SMILES:   O=C1N(Cc2c1cccc2)C(Cc1ccccc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H21N3O2/c27-22(25-15-18-9-6-12-24-14-18)21(13-17-7-2-1-3-8-17)26-16-19-10-4-5-11-20(19)23(26)28/h1-12,14,21H,13,15-16H2,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -4.05912  SlogP: 3.49787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859067  Sterimol/B1: 2.38561  Sterimol/B2: 3.64641  Sterimol/B3: 3.88374
  Sterimol/B4: 9.11326  Sterimol/L: 17.8271 
 
 Surface and Volume Properties
  Accessible surface: 643.122  Positive charged surface: 400.909  Negative charged surface: 242.213  Volume: 365
  Hydrophobic surface: 567.382  Hydrophilic surface: 75.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.