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CHEMBLOCK-ZINC02883626

 MMsINC code: MMs00534283
Type: Neutral
Formula: C17H22N4O2
SMILES:   O=C(c1ccccc1C(=O)NCCN(CC)CC)c1[nH]ccn1
InChI:   InChI=1/C17H22N4O2/c1-3-21(4-2)12-11-20-17(23)14-8-6-5-7-13(14)15(22)16-18-9-10-19-16/h5-10H,3-4,11-12H2,1-2H3,(H,18,19)(H,20,23)

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Potential Energy
Epot(MMFF94)=69.7288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -2.59217  SlogP: 1.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106781  Sterimol/B1: 2.34909  Sterimol/B2: 5.19202  Sterimol/B3: 6.00812
  Sterimol/B4: 6.96159  Sterimol/L: 14.6526 
 
 Surface and Volume Properties
  Accessible surface: 602.476  Positive charged surface: 410.592  Negative charged surface: 191.883  Volume: 313.5
  Hydrophobic surface: 439.783  Hydrophilic surface: 162.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00534284
CHEMBLOCK-ZINC02883626