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NCID-ZINC01714727

 MMsINC code: MMs02340818
Type: Ionized
Formula: C23H33N6O+
SMILES:   O(C)c1ccc(cc1)-c1nc2nc(N)cc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:   InChI=1/C23H32N6O/c1-5-29(6-2)13-7-8-16(3)26-19-14-21(24)28-23-22(19)25-15-20(27-23)17-9-11-18(30-4)12-10-17/h9-12,14-16H,5-8,13H2,1-4H3,(H3,24,26,27,28)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.558 g/mol  logS: -4.66839  SlogP: 2.7879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780545  Sterimol/B1: 2.17728  Sterimol/B2: 2.49347  Sterimol/B3: 6.35287
  Sterimol/B4: 10.2278  Sterimol/L: 21.6222 
 
 Surface and Volume Properties
  Accessible surface: 770.995  Positive charged surface: 585.424  Negative charged surface: 180.386  Volume: 429.375
  Hydrophobic surface: 551.632  Hydrophilic surface: 219.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02340817
NCID-ZINC01714727