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PUBCHEM-ZINC06537727

 MMsINC code: MMs03787886
Type: Neutral
Formula: C21H18N4O2
SMILES:   O=C1NC=C(C=C1)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H18N4O2/c26-19-11-10-15(13-22-19)21(27)25-18(12-14-6-2-1-3-7-14)20-23-16-8-4-5-9-17(16)24-20/h1-11,13,18H,12H2,(H,22,26)(H,23,24)(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -4.72129  SlogP: 2.62827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887441  Sterimol/B1: 3.02098  Sterimol/B2: 3.54133  Sterimol/B3: 4.14841
  Sterimol/B4: 9.73615  Sterimol/L: 15.4804 
 
 Surface and Volume Properties
  Accessible surface: 606.258  Positive charged surface: 345.207  Negative charged surface: 261.05  Volume: 337.75
  Hydrophobic surface: 466.994  Hydrophilic surface: 139.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.