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ENAMINE-ZINC07063191

 MMsINC code: MMs01722148
Type: Neutral
Formula: C19H28N4O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)CNC(C)(C)C
InChI:   InChI=1/C19H28N4O/c1-18(2,3)15-12-16(21-17(24)13-20-19(4,5)6)23(22-15)14-10-8-7-9-11-14/h7-12,20H,13H2,1-6H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=120.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -3.71941  SlogP: 3.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636926  Sterimol/B1: 2.22177  Sterimol/B2: 2.73244  Sterimol/B3: 5.17435
  Sterimol/B4: 10.6332  Sterimol/L: 15.7873 
 
 Surface and Volume Properties
  Accessible surface: 636.227  Positive charged surface: 403.584  Negative charged surface: 232.643  Volume: 347.125
  Hydrophobic surface: 479.007  Hydrophilic surface: 157.22
 
 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


MMs01722149
ENAMINE-ZINC07063191