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PUBCHEM-ZINC03736026

 MMsINC code: MMs03063668
Type: Ionized
Formula: C19H24Cl2N2O+2
SMILES:   Clc1ccccc1C([NH+]1CCC[NH2+]CC1)c1cc(Cl)ccc1OC
InChI:   InChI=1/C19H22Cl2N2O/c1-24-18-8-7-14(20)13-16(18)19(15-5-2-3-6-17(15)21)23-11-4-9-22-10-12-23/h2-3,5-8,13,19,22H,4,9-12H2,1H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.32 g/mol  logS: -4.61196  SlogP: 2.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358579  Sterimol/B1: 2.07947  Sterimol/B2: 3.96978  Sterimol/B3: 7.12725
  Sterimol/B4: 7.67677  Sterimol/L: 12.3587 
 
 Surface and Volume Properties
  Accessible surface: 578.843  Positive charged surface: 355.159  Negative charged surface: 223.684  Volume: 351.875
  Hydrophobic surface: 526.309  Hydrophilic surface: 52.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03063667
PUBCHEM-ZINC03736026