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IFLAB-ZINC04315388

 MMsINC code: MMs02039559
Type: Ionized
Formula: C19H20Cl2N3+
SMILES:   Clc1cc(ccc1Cl)C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H19Cl2N3/c20-15-8-7-13(10-16(15)21)11-24-9-3-4-14(12-24)19-22-17-5-1-2-6-18(17)23-19/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,22,23)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.014 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: 0.0740676  Sterimol/B1: 3.43527  Sterimol/B2: 3.79545  Sterimol/B3: 4.36893
  Sterimol/B4: 5.13175  Sterimol/L: 19.4561 
 
 Surface and Volume Properties
  Accessible surface: 612.588  Positive charged surface: 342.148  Negative charged surface: 270.44  Volume: 336.75
  Hydrophobic surface: 559.078  Hydrophilic surface: 53.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02039557
IFLAB-ZINC04315388