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NCID-ZINC06010251

 MMsINC code: MMs02517012
Type: Ionized
Formula: C18H26Cl2N3O+
SMILES:   Clc1cc(NC(=O)N(C)C2CCCCC2[NH+]2CCCC2)ccc1Cl
InChI:   InChI=1/C18H25Cl2N3O/c1-22(18(24)21-13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)23-10-4-5-11-23/h8-9,12,16-17H,2-7,10-11H2,1H3,(H,21,24)/p+1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.332 g/mol  logS: -4.17258  SlogP: 3.447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978498  Sterimol/B1: 2.46191  Sterimol/B2: 2.50043  Sterimol/B3: 4.56747
  Sterimol/B4: 8.35017  Sterimol/L: 16.1208 
 
 Surface and Volume Properties
  Accessible surface: 590.247  Positive charged surface: 374.563  Negative charged surface: 215.684  Volume: 349.75
  Hydrophobic surface: 556.87  Hydrophilic surface: 33.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02517011
NCID-ZINC06010251