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PUBCHEM-ZINC02033883

 MMsINC code: MMs02860270
Type: Neutral
Formula: C23H29NO
SMILES:   O(C(c1ccccc1)c1ccccc1)C1CC2N(C(C1)CCC2)CC
InChI:   InChI=1/C23H29NO/c1-2-24-20-14-9-15-21(24)17-22(16-20)25-23(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-23H,2,9,14-17H2,1H3/t20-,21+,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -4.80061  SlogP: 5.2935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227191  Sterimol/B1: 2.59407  Sterimol/B2: 3.82663  Sterimol/B3: 6.03605
  Sterimol/B4: 7.21629  Sterimol/L: 14.8289 
 
 Surface and Volume Properties
  Accessible surface: 582.77  Positive charged surface: 398.688  Negative charged surface: 184.082  Volume: 358.125
  Hydrophobic surface: 559.243  Hydrophilic surface: 23.527
 
 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


MMs02860271
PUBCHEM-ZINC02033883