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PUBCHEM-ZINC00722297

 MMsINC code: MMs02733245
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C(N(C(C(=O)Nc1ccccc1)c1ncccc1)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C23H22N4O3/c1-16(28)25-19-13-11-17(12-14-19)23(30)27(2)21(20-10-6-7-15-24-20)22(29)26-18-8-4-3-5-9-18/h3-15,21H,1-2H3,(H,25,28)(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.29358  SlogP: 3.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582545  Sterimol/B1: 3.09161  Sterimol/B2: 4.85718  Sterimol/B3: 4.99218
  Sterimol/B4: 7.95067  Sterimol/L: 19.5668 
 
 Surface and Volume Properties
  Accessible surface: 690.807  Positive charged surface: 418.029  Negative charged surface: 272.778  Volume: 384.625
  Hydrophobic surface: 583.266  Hydrophilic surface: 107.541
 
 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.