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PUBCHEM-ZINC05728977

 MMsINC code: MMs03361489
Type: Neutral
Formula: C23H18N4O2
SMILES:   O=C(N\C(=C/c1ccccc1)\C(=O)Nc1cc2[nH]ncc2cc1)c1ccccc1
InChI:   InChI=1/C23H18N4O2/c28-22(17-9-5-2-6-10-17)26-21(13-16-7-3-1-4-8-16)23(29)25-19-12-11-18-15-24-27-20(18)14-19/h1-15H,(H,24,27)(H,25,29)(H,26,28)/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -6.14943  SlogP: 3.9725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470474  Sterimol/B1: 3.33322  Sterimol/B2: 3.34097  Sterimol/B3: 3.40394
  Sterimol/B4: 9.89059  Sterimol/L: 17.0127 
 
 Surface and Volume Properties
  Accessible surface: 641.551  Positive charged surface: 353.462  Negative charged surface: 282.186  Volume: 363.375
  Hydrophobic surface: 520.93  Hydrophilic surface: 120.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.