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CHEMDIV-ZINC06942295

 MMsINC code: MMs01066564
Type: Neutral
Formula: C20H25ClN4O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C20H25ClN4O/c21-16-6-4-15(5-7-16)18-14-19(23-22-18)20(26)25-12-8-17(9-13-25)24-10-2-1-3-11-24/h4-7,14,17H,1-3,8-13H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.9 g/mol  logS: -4.34787  SlogP: 3.8206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496802  Sterimol/B1: 3.13965  Sterimol/B2: 3.33265  Sterimol/B3: 4.36934
  Sterimol/B4: 6.19663  Sterimol/L: 20.4975 
 
 Surface and Volume Properties
  Accessible surface: 635.369  Positive charged surface: 400.465  Negative charged surface: 234.904  Volume: 356.75
  Hydrophobic surface: 551.514  Hydrophilic surface: 83.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01066565
CHEMDIV-ZINC06942295