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PUBCHEM-ZINC05330381

 MMsINC code: MMs03241110
Type: Neutral
Formula: C29H25N
SMILES:   n12c3c(cccc3c3c1cccc3)C(CC2Cc1ccccc1)(C)c1ccccc1
InChI:   InChI=1/C29H25N/c1-29(22-13-6-3-7-14-22)20-23(19-21-11-4-2-5-12-21)30-27-18-9-8-15-24(27)25-16-10-17-26(29)28(25)30/h2-18,23H,19-20H2,1H3/t23-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.526 g/mol  logS: -7.78816  SlogP: 7.38347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148176  Sterimol/B1: 2.02333  Sterimol/B2: 6.12045  Sterimol/B3: 6.3634
  Sterimol/B4: 8.09145  Sterimol/L: 15.4226 
 
 Surface and Volume Properties
  Accessible surface: 646.415  Positive charged surface: 347.025  Negative charged surface: 288.652  Volume: 403
  Hydrophobic surface: 631.728  Hydrophilic surface: 14.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.