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IFLAB-ZINC03632743

 MMsINC code: MMs02005361
Type: Neutral
Formula: C12H22N6
SMILES:   n1c(nc(nc1NCC)NCC)N1CCCCC1
InChI:   InChI=1/C12H22N6/c1-3-13-10-15-11(14-4-2)17-12(16-10)18-8-6-5-7-9-18/h3-9H2,1-2H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.35 g/mol  logS: -3.18432  SlogP: 1.7255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427388  Sterimol/B1: 2.01316  Sterimol/B2: 2.81198  Sterimol/B3: 3.43282
  Sterimol/B4: 9.61543  Sterimol/L: 14.1687 
 
 Surface and Volume Properties
  Accessible surface: 524.878  Positive charged surface: 437.663  Negative charged surface: 87.2156  Volume: 258
  Hydrophobic surface: 373.592  Hydrophilic surface: 151.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.