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CHEMDIV-ZINC04056596

 MMsINC code: MMs00924272
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)Nc1ncccc1)c1cccnc1
InChI:   InChI=1/C23H22N4O4/c1-27-21(14-7-6-9-24-13-14)20(22(28)26-19-8-4-5-10-25-19)15-11-17(30-2)18(31-3)12-16(15)23(27)29/h4-13,20-21H,1-3H3,(H,25,26,28)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.14352  SlogP: 3.1385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222751  Sterimol/B1: 2.48694  Sterimol/B2: 3.52078  Sterimol/B3: 5.7437
  Sterimol/B4: 10.2643  Sterimol/L: 15.4199 
 
 Surface and Volume Properties
  Accessible surface: 654.878  Positive charged surface: 492.758  Negative charged surface: 162.12  Volume: 384.625
  Hydrophobic surface: 567.31  Hydrophilic surface: 87.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.