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PUBCHEM-ZINC05762942

 MMsINC code: MMs03376290
Type: Neutral
Formula: C19H21Cl2N3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCNCC(Cl)C)c2cc1
InChI:   InChI=1/C19H21Cl2N3O/c1-12(20)11-22-7-8-23-19-15-5-3-13(21)9-18(15)24-17-6-4-14(25-2)10-16(17)19/h3-6,9-10,12,22H,7-8,11H2,1-2H3,(H,23,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.303 g/mol  logS: -5.26066  SlogP: 5.0987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423544  Sterimol/B1: 3.35506  Sterimol/B2: 3.45835  Sterimol/B3: 6.35798
  Sterimol/B4: 9.35851  Sterimol/L: 16.068 
 
 Surface and Volume Properties
  Accessible surface: 648.779  Positive charged surface: 378.886  Negative charged surface: 260.47  Volume: 350.25
  Hydrophobic surface: 500.705  Hydrophilic surface: 148.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03376291
PUBCHEM-ZINC05762942