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CHEMDIV-ZINC00049344

 MMsINC code: MMs00829935
Type: Neutral
Formula: C16H19ClN2O
SMILES:   Clc1cc(CN2CCC(CC2)C)c(O)c2ncccc12
InChI:   InChI=1/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.794 g/mol  logS: -3.48658  SlogP: 4.0921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142008  Sterimol/B1: 2.38095  Sterimol/B2: 4.25428  Sterimol/B3: 5.0224
  Sterimol/B4: 5.59682  Sterimol/L: 15.0832 
 
 Surface and Volume Properties
  Accessible surface: 512.003  Positive charged surface: 346.313  Negative charged surface: 161.114  Volume: 279
  Hydrophobic surface: 428.198  Hydrophilic surface: 83.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00829936
CHEMDIV-ZINC00049344