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CHEMBRIDGE-ZINC02479534

 MMsINC code: MMs00710140
Type: Neutral
Formula: C19H32N5+
SMILES:   [NH2+]=C(N(C1CCCCC1)C1CCCCC1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C19H31N5/c1-14-13-15(2)22-19(21-14)23-18(20)24(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h13,16-17H,3-12H2,1-2H3,(H2,20,21,22,23)/p+1

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Potential Energy
Epot(MMFF94)=-66.2835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.5 g/mol  logS: -4.57223  SlogP: 2.58784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114278  Sterimol/B1: 3.68774  Sterimol/B2: 3.77466  Sterimol/B3: 5.05593
  Sterimol/B4: 7.4924  Sterimol/L: 14.8027 
 
 Surface and Volume Properties
  Accessible surface: 621.168  Positive charged surface: 487.406  Negative charged surface: 133.762  Volume: 352.625
  Hydrophobic surface: 577.054  Hydrophilic surface: 44.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs00710141
CHEMBRIDGE-ZINC02479534