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PUBCHEM-ZINC06382072

 MMsINC code: MMs03696686
Type: Ionized
Formula: C18H27ClN3+
SMILES:   Clc1cc(nc2c1cccc2)NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C18H26ClN3/c1-4-22(5-2)12-8-9-14(3)20-18-13-16(19)15-10-6-7-11-17(15)21-18/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,20,21)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.888 g/mol  logS: -4.0741  SlogP: 3.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133914  Sterimol/B1: 2.15775  Sterimol/B2: 2.79487  Sterimol/B3: 6.77976
  Sterimol/B4: 7.9179  Sterimol/L: 15.8737 
 
 Surface and Volume Properties
  Accessible surface: 631.19  Positive charged surface: 407.335  Negative charged surface: 218.396  Volume: 340.625
  Hydrophobic surface: 517.882  Hydrophilic surface: 113.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03696685
PUBCHEM-ZINC06382072