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NCID-ZINC00005250

 MMsINC code: MMs02212881
Type: Neutral
Formula: C17H23ClN2O
SMILES:   Clc1ccc(cc1)C(=O)N1CC2CC(C1)CN(C2)C(C)C
InChI:   InChI=1/C17H23ClN2O/c1-12(2)19-8-13-7-14(9-19)11-20(10-13)17(21)15-3-5-16(18)6-4-15/h3-6,12-14H,7-11H2,1-2H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.837 g/mol  logS: -3.36373  SlogP: 3.1423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240401  Sterimol/B1: 2.56257  Sterimol/B2: 3.30341  Sterimol/B3: 4.65287
  Sterimol/B4: 7.46021  Sterimol/L: 13.176 
 
 Surface and Volume Properties
  Accessible surface: 499.008  Positive charged surface: 316.376  Negative charged surface: 182.632  Volume: 300.25
  Hydrophobic surface: 438.847  Hydrophilic surface: 60.161
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02212882
NCID-ZINC00005250