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NCID-ZINC01673605

 MMsINC code: MMs02309449
Type: Neutral
Formula: C19H24ClNO2
SMILES:   ClCCN(Cc1ccccc1)C(COc1ccc(OC)cc1)C
InChI:   InChI=1/C19H24ClNO2/c1-16(15-23-19-10-8-18(22-2)9-11-19)21(13-12-20)14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.859 g/mol  logS: -4.24392  SlogP: 4.4699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129967  Sterimol/B1: 2.03286  Sterimol/B2: 3.44565  Sterimol/B3: 6.23034
  Sterimol/B4: 7.79846  Sterimol/L: 17.0298 
 
 Surface and Volume Properties
  Accessible surface: 598.676  Positive charged surface: 365.709  Negative charged surface: 232.966  Volume: 334
  Hydrophobic surface: 496.382  Hydrophilic surface: 102.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02309450
NCID-ZINC01673605