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PUBCHEM-ZINC03731539

 MMsINC code: MMs03060995
Type: Ionized
Formula: C20H20Cl2N3+
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCNCC1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C20H19Cl2N3/c21-18-4-3-16(12-19(18)22)20(25-9-7-23-8-10-25)15-1-2-17-13-24-6-5-14(17)11-15/h1-6,11-13,20,23H,7-10H2/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.307 g/mol  logS: -5.00394  SlogP: 3.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20826  Sterimol/B1: 3.47458  Sterimol/B2: 5.33984  Sterimol/B3: 5.73752
  Sterimol/B4: 8.08731  Sterimol/L: 14.285 
 
 Surface and Volume Properties
  Accessible surface: 602.558  Positive charged surface: 367.359  Negative charged surface: 225.482  Volume: 350.25
  Hydrophobic surface: 544.267  Hydrophilic surface: 58.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03060994
PUBCHEM-ZINC03731539