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IBS-ZINC02148465

 MMsINC code: MMs01795435
Type: Neutral
Formula: C21H18N4O2
SMILES:   O=C1N(\N=C\c2ccccc2)CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2
InChI:   InChI=1/C21H18N4O2/c26-20-13-25(22-11-14-6-2-1-3-7-14)21(27)19-10-16-15-8-4-5-9-17(15)23-18(16)12-24(19)20/h1-9,11,19,23H,10,12-13H2/b22-11+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -4.27427  SlogP: 2.56387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263887  Sterimol/B1: 2.7165  Sterimol/B2: 3.66296  Sterimol/B3: 3.79827
  Sterimol/B4: 6.25749  Sterimol/L: 19.6778 
 
 Surface and Volume Properties
  Accessible surface: 608.961  Positive charged surface: 360.986  Negative charged surface: 242.477  Volume: 333.875
  Hydrophobic surface: 476.452  Hydrophilic surface: 132.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.