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PUBCHEM-ZINC04599979

 MMsINC code: MMs03140155
Type: Neutral
Formula: C16H30N6
SMILES:   n1c(nc(nc1NC(CC)C)NC(CC)C)N1CCCCC1
InChI:   InChI=1/C16H30N6/c1-5-12(3)17-14-19-15(18-13(4)6-2)21-16(20-14)22-10-8-7-9-11-22/h12-13H,5-11H2,1-4H3,(H2,17,18,19,20,21)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=-26.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.458 g/mol  logS: -4.24228  SlogP: 3.2827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128653  Sterimol/B1: 2.51008  Sterimol/B2: 2.5452  Sterimol/B3: 5.41415
  Sterimol/B4: 10.3554  Sterimol/L: 14.3021 
 
 Surface and Volume Properties
  Accessible surface: 608.654  Positive charged surface: 481.256  Negative charged surface: 127.398  Volume: 328.75
  Hydrophobic surface: 457.13  Hydrophilic surface: 151.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.