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IFLAB-ZINC04315280

 MMsINC code: MMs02039367
Type: Ionized
Formula: C19H20Cl2N3+
SMILES:   Clc1cc(ccc1Cl)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H19Cl2N3/c20-15-6-5-13(11-16(15)21)12-24-9-7-14(8-10-24)19-22-17-3-1-2-4-18(17)23-19/h1-6,11,14H,7-10,12H2,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.296 g/mol  logS: -5.20835  SlogP: 4.0986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800482  Sterimol/B1: 3.51339  Sterimol/B2: 3.55227  Sterimol/B3: 5.15484
  Sterimol/B4: 5.7329  Sterimol/L: 18.6937 
 
 Surface and Volume Properties
  Accessible surface: 613.202  Positive charged surface: 335.516  Negative charged surface: 277.685  Volume: 338
  Hydrophobic surface: 553.84  Hydrophilic surface: 59.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02039365
IFLAB-ZINC04315280