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CHEMBRIDGE-ZINC01910684

 MMsINC code: MMs00699871
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1cc(ccc1)-c1nc(NCCCN2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C21H23ClN4O/c22-17-6-3-5-16(15-17)20-24-19-8-2-1-7-18(19)21(25-20)23-9-4-10-26-11-13-27-14-12-26/h1-3,5-8,15H,4,9-14H2,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -6.05323  SlogP: 4.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216195  Sterimol/B1: 2.49392  Sterimol/B2: 2.84194  Sterimol/B3: 3.43043
  Sterimol/B4: 12.0135  Sterimol/L: 17.3503 
 
 Surface and Volume Properties
  Accessible surface: 671.878  Positive charged surface: 422.047  Negative charged surface: 238.759  Volume: 367.75
  Hydrophobic surface: 613.942  Hydrophilic surface: 57.936
 
 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


MMs00699872
CHEMBRIDGE-ZINC01910684