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ASINEX-ZINC04388918

 MMsINC code: MMs00332445
Type: Ionized
Formula: C13H22N5O+
SMILES:   O=C(NC(C)C)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C13H21N5O/c1-11(2)16-12(19)10-17-6-8-18(9-7-17)13-14-4-3-5-15-13/h3-5,11H,6-10H2,1-2H3,(H,16,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.353 g/mol  logS: -1.66622  SlogP: -1.2939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042629  Sterimol/B1: 2.40834  Sterimol/B2: 2.84355  Sterimol/B3: 4.10036
  Sterimol/B4: 5.55228  Sterimol/L: 17.2877 
 
 Surface and Volume Properties
  Accessible surface: 536.015  Positive charged surface: 446.019  Negative charged surface: 89.9955  Volume: 271.25
  Hydrophobic surface: 403.128  Hydrophilic surface: 132.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00332444
ASINEX-ZINC04388918