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IBS-ZINC04703425

 MMsINC code: MMs01889115
Type: Ionized
Formula: C17H25ClN3O+
SMILES:   Clc1cc(ccc1)C(=O)N1CCC([NH+]2CCN(CC2)C)CC1
InChI:   InChI=1/C17H24ClN3O/c1-19-9-11-20(12-10-19)16-5-7-21(8-6-16)17(22)14-3-2-4-15(18)13-14/h2-4,13,16H,5-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.86 g/mol  logS: -2.63192  SlogP: 0.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661341  Sterimol/B1: 3.21788  Sterimol/B2: 3.26228  Sterimol/B3: 3.85681
  Sterimol/B4: 5.74996  Sterimol/L: 17.9548 
 
 Surface and Volume Properties
  Accessible surface: 576.425  Positive charged surface: 413.141  Negative charged surface: 163.284  Volume: 322.375
  Hydrophobic surface: 523.261  Hydrophilic surface: 53.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01889114
IBS-ZINC04703425