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PUBCHEM-ZINC05588736

 MMsINC code: MMs03315198
Type: Neutral
Formula: C23H18N4O2
SMILES:   Oc1ccc(cc1)C1NC(=O)NC(=C1c1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C23H18N4O2/c28-16-12-10-15(11-13-16)21-19(22-24-17-8-4-5-9-18(17)25-22)20(26-23(29)27-21)14-6-2-1-3-7-14/h1-13,21,28H,(H,24,25)(H2,26,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -5.5274  SlogP: 4.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242039  Sterimol/B1: 3.11029  Sterimol/B2: 3.98107  Sterimol/B3: 5.06534
  Sterimol/B4: 8.95569  Sterimol/L: 13.4584 
 
 Surface and Volume Properties
  Accessible surface: 618.666  Positive charged surface: 359.338  Negative charged surface: 259.328  Volume: 359.75
  Hydrophobic surface: 458.001  Hydrophilic surface: 160.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.