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PUBCHEM-ZINC02042697

 MMsINC code: MMs02863734
Type: Neutral
Formula: C15H29N5
SMILES:   n1c(C)c(cnc1N)CNC(CCCN(CC)CC)C
InChI:   InChI=1/C15H29N5/c1-5-20(6-2)9-7-8-12(3)17-10-14-11-18-15(16)19-13(14)4/h11-12,17H,5-10H2,1-4H3,(H2,16,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=2.78969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.432 g/mol  logS: -1.94731  SlogP: 2.23372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137282  Sterimol/B1: 2.13471  Sterimol/B2: 4.0464  Sterimol/B3: 6.63301
  Sterimol/B4: 7.29146  Sterimol/L: 14.6321 
 
 Surface and Volume Properties
  Accessible surface: 581.825  Positive charged surface: 461.742  Negative charged surface: 120.082  Volume: 308.375
  Hydrophobic surface: 388.769  Hydrophilic surface: 193.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02863735
PUBCHEM-ZINC02042697