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IBS-ZINC05345384

 MMsINC code: MMs01941176
Type: Ionized
Formula: C15H23N4O2+
SMILES:   o1c2ncnc(NCCC[NH+]3CCOCC3)c2c(C)c1C
InChI:   InChI=1/C15H22N4O2/c1-11-12(2)21-15-13(11)14(17-10-18-15)16-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,16,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -3.4459  SlogP: 0.55674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303815  Sterimol/B1: 2.36319  Sterimol/B2: 2.99943  Sterimol/B3: 3.51814
  Sterimol/B4: 7.8265  Sterimol/L: 17.6174 
 
 Surface and Volume Properties
  Accessible surface: 563.625  Positive charged surface: 447.459  Negative charged surface: 111.04  Volume: 294.125
  Hydrophobic surface: 424.211  Hydrophilic surface: 139.414
 
 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:


MMs01941175
IBS-ZINC05345384