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IBS-ZINC05243924

 MMsINC code: MMs01933421
Type: Neutral
Formula: C20H20N4O3
SMILES:   O=C1N(C=Nc2c1cccc2)C(CC)C(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H20N4O3/c1-3-18(24-12-21-17-7-5-4-6-16(17)20(24)27)19(26)23-15-10-8-14(9-11-15)22-13(2)25/h4-12,18H,3H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.7166  SlogP: 3.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497577  Sterimol/B1: 2.30187  Sterimol/B2: 3.20228  Sterimol/B3: 4.23087
  Sterimol/B4: 8.13179  Sterimol/L: 19.3716 
 
 Surface and Volume Properties
  Accessible surface: 628.781  Positive charged surface: 372.251  Negative charged surface: 256.53  Volume: 343.25
  Hydrophobic surface: 472.711  Hydrophilic surface: 156.07
 
 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.