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PUBCHEM-ZINC05336410

 MMsINC code: MMs03243587
Type: Ionized
Formula: C29H29N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](Cc1ccccc1)Cc1ccccc1
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/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.564 g/mol  logS: -6.62223  SlogP: 5.2399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627263  Sterimol/B1: 2.36135  Sterimol/B2: 2.76827  Sterimol/B3: 4.89302
  Sterimol/B4: 9.82756  Sterimol/L: 17.2727 
 
 Surface and Volume Properties
  Accessible surface: 725.922  Positive charged surface: 427.511  Negative charged surface: 288.866  Volume: 447.375
  Hydrophobic surface: 694.317  Hydrophilic surface: 31.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03243586
PUBCHEM-ZINC05336410