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ASINEX-ZINC00245667

 MMsINC code: MMs00098447
Type: Neutral
Formula: C12H24N6
SMILES:   n1c(nc(nc1NC(CC)C)NC)NC(CC)C
InChI:   InChI=1/C12H24N6/c1-6-8(3)14-11-16-10(13-5)17-12(18-11)15-9(4)7-2/h8-9H,6-7H2,1-5H3,(H3,13,14,15,16,17,18)/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-71.5395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.366 g/mol  logS: -3.35718  SlogP: 2.3341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12557  Sterimol/B1: 2.23028  Sterimol/B2: 2.704  Sterimol/B3: 5.56263
  Sterimol/B4: 7.42629  Sterimol/L: 14.3468 
 
 Surface and Volume Properties
  Accessible surface: 544.079  Positive charged surface: 431.748  Negative charged surface: 112.332  Volume: 270.125
  Hydrophobic surface: 361.511  Hydrophilic surface: 182.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.