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PUBCHEM-ZINC05336410

 MMsINC code: MMs03243586
Type: Neutral
Formula: C29H28N2O
SMILES:   OC(CN(Cc1ccccc1)Cc1ccccc1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C29H28N2O/c32-25(22-31-28-17-9-7-15-26(28)27-16-8-10-18-29(27)31)21-30(19-23-11-3-1-4-12-23)20-24-13-5-2-6-14-24/h1-18,25,32H,19-22H2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.556 g/mol  logS: -6.64662  SlogP: 6.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827059  Sterimol/B1: 2.39408  Sterimol/B2: 3.08961  Sterimol/B3: 5.17649
  Sterimol/B4: 9.79014  Sterimol/L: 15.8836 
 
 Surface and Volume Properties
  Accessible surface: 710.725  Positive charged surface: 396.162  Negative charged surface: 303.905  Volume: 433.625
  Hydrophobic surface: 681.789  Hydrophilic surface: 28.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03243587
PUBCHEM-ZINC05336410