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CHEMDIV-ZINC00213796

 MMsINC code: MMs00841236
Type: Neutral
Formula: C14H22N5+
SMILES:   [nH+]1c2ncnc(NC3CC(CC(C3)C)(C)C)c2[nH]c1
InChI:   InChI=1/C14H21N5/c1-9-4-10(6-14(2,3)5-9)19-13-11-12(16-7-15-11)17-8-18-13/h7-10H,4-6H2,1-3H3,(H2,15,16,17,18,19)/p+1/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.365 g/mol  logS: -4.57207  SlogP: 2.3987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199097  Sterimol/B1: 2.42752  Sterimol/B2: 3.4849  Sterimol/B3: 4.61479
  Sterimol/B4: 7.075  Sterimol/L: 13.0895 
 
 Surface and Volume Properties
  Accessible surface: 493.024  Positive charged surface: 403.719  Negative charged surface: 89.3051  Volume: 268
  Hydrophobic surface: 278.405  Hydrophilic surface: 214.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00841237
CHEMDIV-ZINC00213796