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IBS-ZINC06662016

 MMsINC code: MMs01962385
Type: Tautomer
Formula: C19H35ClN2+2
SMILES:   Clc1ccc(cc1)C(CCC(C)C)CC[NH2+]CCC[NH+](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/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.956 g/mol  logS: -4.74989  SlogP: 2.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513603  Sterimol/B1: 3.26647  Sterimol/B2: 3.75151  Sterimol/B3: 3.79875
  Sterimol/B4: 10.0729  Sterimol/L: 18.2896 
 
 Surface and Volume Properties
  Accessible surface: 690.557  Positive charged surface: 525.544  Negative charged surface: 165.013  Volume: 370.75
  Hydrophobic surface: 561.199  Hydrophilic surface: 129.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01962384
IBS-ZINC06662016