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NCID-ZINC01560346

 MMsINC code: MMs02222795
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-/m0/s1

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Potential Energy
Epot(MMFF94)=36.3536 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: 0.178258  Sterimol/B1: 2.36565  Sterimol/B2: 4.51836  Sterimol/B3: 6.50012
  Sterimol/B4: 6.51706  Sterimol/L: 13.8808 
 
 Surface and Volume Properties
  Accessible surface: 601.588  Positive charged surface: 439.95  Negative charged surface: 155.791  Volume: 328.5
  Hydrophobic surface: 452.947  Hydrophilic surface: 148.641
 
 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


MMs02222796
NCID-ZINC01560346