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ENAMINE-ZINC03215970

 MMsINC code: MMs01309999
Type: Neutral
Formula: C17H24N6O
SMILES:   O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)CNC1CCCC1
InChI:   InChI=1/C17H24N6O/c1-11-8-12(2)20-17(19-11)23-15(9-13(3)22-23)21-16(24)10-18-14-6-4-5-7-14/h8-9,14,18H,4-7,10H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=100.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.42 g/mol  logS: -3.21977  SlogP: 2.05826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293357  Sterimol/B1: 2.31398  Sterimol/B2: 3.22805  Sterimol/B3: 3.58035
  Sterimol/B4: 10.4159  Sterimol/L: 17.9557 
 
 Surface and Volume Properties
  Accessible surface: 636.624  Positive charged surface: 442.706  Negative charged surface: 193.918  Volume: 328.5
  Hydrophobic surface: 554.017  Hydrophilic surface: 82.607
 
 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


MMs01310000
ENAMINE-ZINC03215970