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PUBCHEM-ZINC03121228

MMsINC code: MMs02996337

Type: Neutral
Formula: C27H24N2O
SMILES:   OC(CN(c1ccccc1)c1ccccc1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C27H24N2O/c30-23(19-28(21-11-3-1-4-12-21)22-13-5-2-6-14-22)20-29-26-17-9-7-15-24(26)25-16-8-10-18-27(25)29/h1-18,23,30H,19-20H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.502 g/mol  logS: -6.75854  SlogP: 6.2601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101303  Sterimol/B1: 2.45708  Sterimol/B2: 3.47843  Sterimol/B3: 4.42013
  Sterimol/B4: 9.89317  Sterimol/L: 14.283 
 
 Surface and Volume Properties
  Accessible surface: 663.053  Positive charged surface: 369.028  Negative charged surface: 282.921  Volume: 402.75
  Hydrophobic surface: 642.976  Hydrophilic surface: 20.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.