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CHEMDIV-ZINC02939305

 MMsINC code: MMs00894563
Type: Neutral
Formula: C18H21ClN4O2
SMILES:   Clc1cc(NC(=O)CN2CCN(CC2)c2ncccc2)ccc1OC
InChI:   InChI=1/C18H21ClN4O2/c1-25-16-6-5-14(12-15(16)19)21-18(24)13-22-8-10-23(11-9-22)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.845 g/mol  logS: -3.19324  SlogP: 2.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401935  Sterimol/B1: 2.88601  Sterimol/B2: 3.11284  Sterimol/B3: 4.7375
  Sterimol/B4: 6.07442  Sterimol/L: 19.8758 
 
 Surface and Volume Properties
  Accessible surface: 625.145  Positive charged surface: 441.749  Negative charged surface: 183.396  Volume: 335.875
  Hydrophobic surface: 559.679  Hydrophilic surface: 65.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00894564
CHEMDIV-ZINC02939305