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IFLAB-ZINC04338825

 MMsINC code: MMs02043549
Type: Neutral
Formula: C15H23N5
SMILES:   n1cnc2n(ncc2c1NC1CC(CC(C1)C)(C)C)C
InChI:   InChI=1/C15H23N5/c1-10-5-11(7-15(2,3)6-10)19-13-12-8-18-20(4)14(12)17-9-16-13/h8-11H,5-7H2,1-4H3,(H,16,17,19)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=55.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.384 g/mol  logS: -4.35349  SlogP: 3.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100838  Sterimol/B1: 2.2892  Sterimol/B2: 2.55205  Sterimol/B3: 4.86109
  Sterimol/B4: 7.13986  Sterimol/L: 15.3124 
 
 Surface and Volume Properties
  Accessible surface: 526.787  Positive charged surface: 420.702  Negative charged surface: 100.947  Volume: 281.125
  Hydrophobic surface: 387.573  Hydrophilic surface: 139.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.