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CHEMDIV-ZINC06942328

 MMsINC code: MMs01066578
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCCCN(Cc1ccccc1)C
InChI:   InChI=1/C21H23ClN4O/c1-26(15-16-6-3-2-4-7-16)13-5-12-23-21(27)20-14-19(24-25-20)17-8-10-18(22)11-9-17/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -5.117  SlogP: 4.2484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240729  Sterimol/B1: 2.25156  Sterimol/B2: 3.89759  Sterimol/B3: 4.28965
  Sterimol/B4: 5.50624  Sterimol/L: 24.2637 
 
 Surface and Volume Properties
  Accessible surface: 692.432  Positive charged surface: 404.103  Negative charged surface: 288.329  Volume: 372.625
  Hydrophobic surface: 575.834  Hydrophilic surface: 116.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01066579
CHEMDIV-ZINC06942328