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ENAMINE-ZINC07063599

 MMsINC code: MMs01722226
Type: Ionized
Formula: C21H31N4O+
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)C[NH+]1CC(CCC1)C
InChI:   InChI=1/C21H30N4O/c1-16-9-8-12-24(14-16)15-20(26)22-19-13-18(21(2,3)4)23-25(19)17-10-6-5-7-11-17/h5-7,10-11,13,16H,8-9,12,14-15H2,1-4H3,(H,22,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.506 g/mol  logS: -3.80026  SlogP: 2.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613148  Sterimol/B1: 2.93912  Sterimol/B2: 4.77992  Sterimol/B3: 5.9973
  Sterimol/B4: 7.33361  Sterimol/L: 17.2061 
 
 Surface and Volume Properties
  Accessible surface: 679.417  Positive charged surface: 476.725  Negative charged surface: 202.692  Volume: 380
  Hydrophobic surface: 565.245  Hydrophilic surface: 114.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01722225
ENAMINE-ZINC07063599