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PUBCHEM-ZINC00221432

 MMsINC code: MMs02641750
Type: Ionized
Formula: C17H26ClN2+
SMILES:   Clc1ccc(N2CC[NH+](CC2)C2CC(CCC2)C)cc1
InChI:   InChI=1/C17H25ClN2/c1-14-3-2-4-17(13-14)20-11-9-19(10-12-20)16-7-5-15(18)6-8-16/h5-8,14,17H,2-4,9-13H2,1H3/p+1/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.862 g/mol  logS: -4.05528  SlogP: 2.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511615  Sterimol/B1: 2.47292  Sterimol/B2: 3.23231  Sterimol/B3: 3.61273
  Sterimol/B4: 6.02984  Sterimol/L: 17.6855 
 
 Surface and Volume Properties
  Accessible surface: 549.363  Positive charged surface: 384.863  Negative charged surface: 164.5  Volume: 307
  Hydrophobic surface: 505.064  Hydrophilic surface: 44.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02641749
PUBCHEM-ZINC00221432