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CHEMDIV-ZINC01467372

 MMsINC code: MMs00866519
Type: Neutral
Formula: C23H20N6O3
SMILES:   o1cccc1-c1nc2n(n1)C(C(C(=O)Nc1cccnc1)=C(N2)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H20N6O3/c1-14-19(22(30)26-16-5-3-11-24-13-16)20(15-7-9-17(31-2)10-8-15)29-23(25-14)27-21(28-29)18-6-4-12-32-18/h3-13,20H,1-2H3,(H,26,30)(H,25,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.452 g/mol  logS: -5.82243  SlogP: 3.9648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131361  Sterimol/B1: 2.48295  Sterimol/B2: 2.52462  Sterimol/B3: 6.12142
  Sterimol/B4: 10.7895  Sterimol/L: 19.4431 
 
 Surface and Volume Properties
  Accessible surface: 694.932  Positive charged surface: 440.421  Negative charged surface: 254.511  Volume: 395.125
  Hydrophobic surface: 565.134  Hydrophilic surface: 129.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.