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PUBCHEM-ZINC02033872

 MMsINC code: MMs02860262
Type: Neutral
Formula: C23H29NO
SMILES:   O(C(c1ccccc1)c1ccccc1)C1CC2N(C(CC(C2)C)C1)C
InChI:   InChI=1/C23H29NO/c1-17-13-20-15-22(16-21(14-17)24(20)2)25-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20-23H,13-16H2,1-2H3/t17-,20+,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -4.98862  SlogP: 5.1494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215325  Sterimol/B1: 2.72359  Sterimol/B2: 4.33175  Sterimol/B3: 5.81722
  Sterimol/B4: 7.25972  Sterimol/L: 14.0621 
 
 Surface and Volume Properties
  Accessible surface: 607.272  Positive charged surface: 424.379  Negative charged surface: 182.893  Volume: 361.625
  Hydrophobic surface: 584.687  Hydrophilic surface: 22.585
 
 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: 1
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Ions/Tautomers related molecules


MMs02860263
PUBCHEM-ZINC02033872