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NCID-ZINC06010252

 MMsINC code: MMs02517014
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8278 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: 0.0943268  Sterimol/B1: 2.25036  Sterimol/B2: 2.47967  Sterimol/B3: 4.86005
  Sterimol/B4: 8.36432  Sterimol/L: 16.7123 
 
 Surface and Volume Properties
  Accessible surface: 597.682  Positive charged surface: 383.369  Negative charged surface: 214.313  Volume: 352.625
  Hydrophobic surface: 567.718  Hydrophilic surface: 29.964
 
 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:


MMs02517013
NCID-ZINC06010252