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IBS-ZINC06662015

 MMsINC code: MMs01962382
Type: Neutral
Formula: C19H33ClN2
SMILES:   Clc1ccc(cc1)C(CCC(C)C)CCNCCCN(C)C
InChI:   InChI=1/C19H33ClN2/c1-16(2)6-7-18(17-8-10-19(20)11-9-17)12-14-21-13-5-15-22(3)4/h8-11,16,18,21H,5-7,12-15H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.94 g/mol  logS: -4.79867  SlogP: 4.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415129  Sterimol/B1: 1.969  Sterimol/B2: 3.72493  Sterimol/B3: 3.78486
  Sterimol/B4: 10.5465  Sterimol/L: 19.4729 
 
 Surface and Volume Properties
  Accessible surface: 668.502  Positive charged surface: 497.647  Negative charged surface: 170.855  Volume: 360.125
  Hydrophobic surface: 608.778  Hydrophilic surface: 59.724
 
 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: 0
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Ions/Tautomers related molecules


MMs01962383
IBS-ZINC06662015