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NCID-ZINC04772332

 MMsINC code: MMs02403069
Type: Neutral
Formula: C38H26N2O
SMILES:   O=C(c1ccccc1)c1n[nH]c2c1c(c(c(c2-c1ccccc1)-c1ccccc1)-c1ccccc
1)-c1ccccc1
InChI:   InChI=1/C38H26N2O/c41-38(30-24-14-5-15-25-30)37-35-33(28-20-10-3-11-21-28)31(26-16-6-1-7-17-26)32(27-18-8-2-9-19-27)34(36(35)39-40-37)29-22-12-4-13-23-29/h1-25H,(H,39,40)

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Potential Energy
Epot(MMFF94)=203.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.639 g/mol  logS: -13.5989  SlogP: 9.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808632  Sterimol/B1: 3.05691  Sterimol/B2: 3.54205  Sterimol/B3: 3.75284
  Sterimol/B4: 11.4982  Sterimol/L: 18.3586 
 
 Surface and Volume Properties
  Accessible surface: 790.844  Positive charged surface: 486.041  Negative charged surface: 297.043  Volume: 524.875
  Hydrophobic surface: 744.417  Hydrophilic surface: 46.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.