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PUBCHEM-ZINC05581254

 MMsINC code: MMs03313417
Type: Neutral
Formula: C23H20N4O2
SMILES:   OC(=O)c1cc2N\C=C/3\C(=N/CC\N=C/4\C(=C\Nc2cc1)\C=CC=C\4)\C=CC
=C\3
InChI:   InChI=1/C23H20N4O2/c28-23(29)16-9-10-21-22(13-16)27-15-18-6-2-4-8-20(18)25-12-11-24-19-7-3-1-5-17(19)14-26-21/h1-10,13-15,26-27H,11-12H2,(H,28,29)/b17-14-,18-15+,24-19-,25-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -4.83356  SlogP: 4.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291715  Sterimol/B1: 2.40453  Sterimol/B2: 3.33713  Sterimol/B3: 5.65861
  Sterimol/B4: 9.44706  Sterimol/L: 15.7031 
 
 Surface and Volume Properties
  Accessible surface: 621.157  Positive charged surface: 357.463  Negative charged surface: 263.694  Volume: 366.125
  Hydrophobic surface: 487.106  Hydrophilic surface: 134.051
 
 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


MMs03313418
PUBCHEM-ZINC05581254