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ASINEX-ZINC00885437

 MMsINC code: MMs00207787
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1cc(ccc1OC)C(n1nnc2c1cccc2)NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H22N4O4/c1-29-17-11-8-15(9-12-17)23(28)24-22(16-10-13-20(30-2)21(14-16)31-3)27-19-7-5-4-6-18(19)25-26-27/h4-14,22H,1-3H3,(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.79091  SlogP: 3.5295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132374  Sterimol/B1: 4.30962  Sterimol/B2: 4.98238  Sterimol/B3: 6.25875
  Sterimol/B4: 8.54879  Sterimol/L: 17.1987 
 
 Surface and Volume Properties
  Accessible surface: 708.559  Positive charged surface: 462.487  Negative charged surface: 246.072  Volume: 394.25
  Hydrophobic surface: 601.048  Hydrophilic surface: 107.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.