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PEAKDALE-ZINC01736350

 MMsINC code: MMs02614047
Type: Neutral
Formula: C17H21ClN4O
SMILES:   Clc1ccc(cc1)-c1cnc(nc1)NCCCN1CCOCC1
InChI:   InChI=1/C17H21ClN4O/c18-16-4-2-14(3-5-16)15-12-20-17(21-13-15)19-6-1-7-22-8-10-23-11-9-22/h2-5,12-13H,1,6-11H2,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.835 g/mol  logS: -4.23775  SlogP: 2.9312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155338  Sterimol/B1: 2.72261  Sterimol/B2: 3.0335  Sterimol/B3: 3.2102
  Sterimol/B4: 5.15303  Sterimol/L: 21.2562 
 
 Surface and Volume Properties
  Accessible surface: 603.727  Positive charged surface: 420.149  Negative charged surface: 172.507  Volume: 319.875
  Hydrophobic surface: 534.525  Hydrophilic surface: 69.202
 
 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


MMs02614048
PEAKDALE-ZINC01736350