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PUBCHEM-ZINC02059368

 MMsINC code: MMs02867529
Type: Neutral
Formula: C30H28N2O
SMILES:   OC(CNc1ccccc1)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C30H28N2O/c1-22-17-18-28-27(19-22)29(23-11-5-2-6-12-23)30(24-13-7-3-8-14-24)32(28)21-26(33)20-31-25-15-9-4-10-16-25/h2-19,26,31,33H,20-21H2,1H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.567 g/mol  logS: -8.25253  SlogP: 7.02312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741656  Sterimol/B1: 2.37688  Sterimol/B2: 3.72242  Sterimol/B3: 4.0066
  Sterimol/B4: 11.9555  Sterimol/L: 19.1427 
 
 Surface and Volume Properties
  Accessible surface: 742.173  Positive charged surface: 441.881  Negative charged surface: 295.81  Volume: 450
  Hydrophobic surface: 698.195  Hydrophilic surface: 43.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.