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PUBCHEM-ZINC05377560

 MMsINC code: MMs03250863
Type: Neutral
Formula: C25H18N2O3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)\C=N\O)c1ccccc1
InChI:   InChI=1/C25H18N2O3/c28-23-21-20-16-10-4-6-12-18(16)25(14-26-30,19-13-7-5-11-17(19)20)22(21)24(29)27(23)15-8-2-1-3-9-15/h1-14,20-22,30H/b26-14+/t20-,21-,22-,25+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.43 g/mol  logS: -4.90508  SlogP: 3.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292251  Sterimol/B1: 4.22226  Sterimol/B2: 4.73984  Sterimol/B3: 6.15143
  Sterimol/B4: 6.54078  Sterimol/L: 15.0635 
 
 Surface and Volume Properties
  Accessible surface: 608.128  Positive charged surface: 327.883  Negative charged surface: 280.245  Volume: 361.375
  Hydrophobic surface: 491  Hydrophilic surface: 117.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.