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PUBCHEM-ZINC06096327

 MMsINC code: MMs03542432
Type: Neutral
Formula: C29H31NO
SMILES:   O(C1CC2N(C(C1)CC2)Cc1ccccc1)C1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/t24-,25+,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.573 g/mol  logS: -6.88533  SlogP: 6.44864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12847  Sterimol/B1: 3.07174  Sterimol/B2: 5.18787  Sterimol/B3: 5.83533
  Sterimol/B4: 6.76118  Sterimol/L: 15.903 
 
 Surface and Volume Properties
  Accessible surface: 652.996  Positive charged surface: 410.949  Negative charged surface: 242.047  Volume: 423.75
  Hydrophobic surface: 646.889  Hydrophilic surface: 6.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03542433
PUBCHEM-ZINC06096327