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MAYBRIDGE-ZINC00152381

 MMsINC code: MMs02142065
Type: Neutral
Formula: C16H22N4O
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1CN1CCN(CC1)C
InChI:   InChI=1/C16H22N4O/c1-19-7-9-20(10-8-19)12-14-11-17-18-16(14)13-3-5-15(21-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=90.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.379 g/mol  logS: -2.18466  SlogP: 2.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184454  Sterimol/B1: 2.38198  Sterimol/B2: 3.38414  Sterimol/B3: 4.59505
  Sterimol/B4: 9.46601  Sterimol/L: 13.4239 
 
 Surface and Volume Properties
  Accessible surface: 533.985  Positive charged surface: 433.205  Negative charged surface: 100.78  Volume: 293.25
  Hydrophobic surface: 433.266  Hydrophilic surface: 100.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02142066
MAYBRIDGE-ZINC00152381