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PUBCHEM-ZINC02914325

 MMsINC code: MMs02958564
Type: Neutral
Formula: C31H30N2O
SMILES:   OC(CNCc1ccccc1)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C31H30N2O/c1-23-17-18-29-28(19-23)30(25-13-7-3-8-14-25)31(26-15-9-4-10-16-26)33(29)22-27(34)21-32-20-24-11-5-2-6-12-24/h2-19,27,32,34H,20-22H2,1H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.594 g/mol  logS: -8.19657  SlogP: 6.96722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888765  Sterimol/B1: 2.35125  Sterimol/B2: 4.02848  Sterimol/B3: 4.56289
  Sterimol/B4: 12.0922  Sterimol/L: 19.2574 
 
 Surface and Volume Properties
  Accessible surface: 774.108  Positive charged surface: 472.083  Negative charged surface: 297.543  Volume: 469.75
  Hydrophobic surface: 727.724  Hydrophilic surface: 46.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02958565
PUBCHEM-ZINC02914325