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PUBCHEM-ZINC03741615

 MMsINC code: MMs03067012
Type: Neutral
Formula: C23H29ClN2O
SMILES:   Clc1ccc2c([nH]c(-c3ccc(OCCCC)cc3)c2CCCCN)c1C
InChI:   InChI=1/C23H29ClN2O/c1-3-4-15-27-18-10-8-17(9-11-18)23-19(7-5-6-14-25)20-12-13-21(24)16(2)22(20)26-23/h8-13,26H,3-7,14-15,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.951 g/mol  logS: -6.18923  SlogP: 6.25699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536473  Sterimol/B1: 2.88674  Sterimol/B2: 4.52372  Sterimol/B3: 4.97446
  Sterimol/B4: 8.57984  Sterimol/L: 20.4918 
 
 Surface and Volume Properties
  Accessible surface: 717.912  Positive charged surface: 472.655  Negative charged surface: 240.076  Volume: 392.375
  Hydrophobic surface: 604.108  Hydrophilic surface: 113.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03067013
PUBCHEM-ZINC03741615