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ASINEX-ZINC05059311

 MMsINC code: MMs00440605
Type: Neutral
Formula: C23H29NO
SMILES:   O(CC)c1ccccc1CN1C2CC(CC1CC2)c1ccc(cc1)C
InChI:   InChI=1/C23H29NO/c1-3-25-23-7-5-4-6-19(23)16-24-21-12-13-22(24)15-20(14-21)18-10-8-17(2)9-11-18/h4-11,20-22H,3,12-16H2,1-2H3/t20-,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -4.91653  SlogP: 5.57072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154969  Sterimol/B1: 2.41572  Sterimol/B2: 2.53288  Sterimol/B3: 6.39138
  Sterimol/B4: 8.81806  Sterimol/L: 16.0038 
 
 Surface and Volume Properties
  Accessible surface: 624.306  Positive charged surface: 423.944  Negative charged surface: 200.363  Volume: 362.5
  Hydrophobic surface: 595.95  Hydrophilic surface: 28.356
 
 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


MMs00440606
ASINEX-ZINC05059311