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PUBCHEM-ZINC05807591

 MMsINC code: MMs03393759
Type: Neutral
Formula: C17H28N4O
SMILES:   o1c2ncnc(NC(CCCN(CC)CC)C)c2c(C)c1C
InChI:   InChI=1/C17H28N4O/c1-6-21(7-2)10-8-9-12(3)20-16-15-13(4)14(5)22-17(15)19-11-18-16/h11-12H,6-10H2,1-5H3,(H,18,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=36.1564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -4.36221  SlogP: 3.76204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116173  Sterimol/B1: 2.44297  Sterimol/B2: 3.49065  Sterimol/B3: 4.82633
  Sterimol/B4: 8.8153  Sterimol/L: 15.9964 
 
 Surface and Volume Properties
  Accessible surface: 601.669  Positive charged surface: 435.954  Negative charged surface: 160.404  Volume: 327.125
  Hydrophobic surface: 448.813  Hydrophilic surface: 152.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03393760
PUBCHEM-ZINC05807591