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NCID-ZINC01848373

 MMsINC code: MMs02371332
Type: Neutral
Formula: C20H24ClNO
SMILES:   Clc1cc(ccc1)C(O)(CC1N(CCCC1)C)c1ccccc1
InChI:   InChI=1/C20H24ClNO/c1-22-13-6-5-12-19(22)15-20(23,16-8-3-2-4-9-16)17-10-7-11-18(21)14-17/h2-4,7-11,14,19,23H,5-6,12-13,15H2,1H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.871 g/mol  logS: -4.5119  SlogP: 4.7618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305123  Sterimol/B1: 2.30753  Sterimol/B2: 3.60868  Sterimol/B3: 6.18566
  Sterimol/B4: 7.79915  Sterimol/L: 14.1763 
 
 Surface and Volume Properties
  Accessible surface: 557.708  Positive charged surface: 348.157  Negative charged surface: 209.552  Volume: 331.625
  Hydrophobic surface: 535.855  Hydrophilic surface: 21.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02371333
NCID-ZINC01848373