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IBS-ZINC06662514

 MMsINC code: MMs01962881
Type: Tautomer
Formula: C20H27ClN2
SMILES:   Clc1ccc(cc1)C(CCC(C)C)CCNCc1ncccc1
InChI:   InChI=1/C20H27ClN2/c1-16(2)6-7-18(17-8-10-19(21)11-9-17)12-14-22-15-20-5-3-4-13-23-20/h3-5,8-11,13,16,18,22H,6-7,12,14-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.903 g/mol  logS: -5.36169  SlogP: 5.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629232  Sterimol/B1: 1.97081  Sterimol/B2: 3.42822  Sterimol/B3: 4.11034
  Sterimol/B4: 10.6137  Sterimol/L: 18.2146 
 
 Surface and Volume Properties
  Accessible surface: 646.257  Positive charged surface: 420.863  Negative charged surface: 225.394  Volume: 351.5
  Hydrophobic surface: 572.742  Hydrophilic surface: 73.515
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01962880
IBS-ZINC06662514