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PUBCHEM-ZINC05818027

 MMsINC code: MMs03397244
Type: Neutral
Formula: C16H19Cl2N3O
SMILES:   Clc1cc(Cl)ccc1-c1nc2c(n1C)CCN(C2)CC(O)C
InChI:   InChI=1/C16H19Cl2N3O/c1-10(22)8-21-6-5-15-14(9-21)19-16(20(15)2)12-4-3-11(17)7-13(12)18/h3-4,7,10,22H,5-6,8-9H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.254 g/mol  logS: -4.52318  SlogP: 3.75837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548369  Sterimol/B1: 3.31049  Sterimol/B2: 3.86701  Sterimol/B3: 4.11712
  Sterimol/B4: 4.83966  Sterimol/L: 18.4267 
 
 Surface and Volume Properties
  Accessible surface: 577.87  Positive charged surface: 355.902  Negative charged surface: 221.969  Volume: 311.25
  Hydrophobic surface: 489.839  Hydrophilic surface: 88.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03397245
PUBCHEM-ZINC05818027