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PUBCHEM-ZINC05964750

 MMsINC code: MMs03465109
Type: Neutral
Formula: C17H23ClN2O
SMILES:   Clc1cc2CN(CC=C(CC)CC)C(C)C(=O)Nc2cc1
InChI:   InChI=1/C17H23ClN2O/c1-4-13(5-2)8-9-20-11-14-10-15(18)6-7-16(14)19-17(21)12(20)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,19,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.837 g/mol  logS: -4.85623  SlogP: 4.4954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912  Sterimol/B1: 3.27683  Sterimol/B2: 3.69284  Sterimol/B3: 3.75832
  Sterimol/B4: 7.49961  Sterimol/L: 14.1191 
 
 Surface and Volume Properties
  Accessible surface: 543.573  Positive charged surface: 318.339  Negative charged surface: 225.234  Volume: 303.75
  Hydrophobic surface: 405.918  Hydrophilic surface: 137.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03465110
PUBCHEM-ZINC05964750