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PUBCHEM-ZINC05649123

 MMsINC code: MMs03335283
Type: Neutral
Formula: C19H21ClN4O
SMILES:   Clc1ccc(cc1)CN1CCC(CC1)C(=O)N\N=C\c1ncccc1
InChI:   InChI=1/C19H21ClN4O/c20-17-6-4-15(5-7-17)14-24-11-8-16(9-12-24)19(25)23-22-13-18-3-1-2-10-21-18/h1-7,10,13,16H,8-9,11-12,14H2,(H,23,25)/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.857 g/mol  logS: -3.37397  SlogP: 3.3637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522897  Sterimol/B1: 3.23637  Sterimol/B2: 4.32531  Sterimol/B3: 4.59236
  Sterimol/B4: 6.36513  Sterimol/L: 19.7051 
 
 Surface and Volume Properties
  Accessible surface: 640.639  Positive charged surface: 401.233  Negative charged surface: 239.406  Volume: 341.875
  Hydrophobic surface: 542.911  Hydrophilic surface: 97.728
 
 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


MMs03335284
PUBCHEM-ZINC05649123