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COMGENEX-ZINC04239825

 MMsINC code: MMs01130968
Type: Neutral
Formula: C16H30N4O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)C(C)(C)C)CNCCC
InChI:   InChI=1/C16H30N4O/c1-8-9-17-11-14(21)18-13-10-12(15(2,3)4)19-20(13)16(5,6)7/h10,17H,8-9,11H2,1-7H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=81.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.443 g/mol  logS: -2.42453  SlogP: 3.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585513  Sterimol/B1: 3.57209  Sterimol/B2: 3.67658  Sterimol/B3: 4.93099
  Sterimol/B4: 6.41994  Sterimol/L: 16.7712 
 
 Surface and Volume Properties
  Accessible surface: 605.733  Positive charged surface: 441.749  Negative charged surface: 163.984  Volume: 322.125
  Hydrophobic surface: 433.882  Hydrophilic surface: 171.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01130969
COMGENEX-ZINC04239825