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IBS-ZINC05274145

 MMsINC code: MMs01936647
Type: Ionized
Formula: C23H27N4O+
SMILES:   Oc1ccccc1-c1nc(nn1CC[NH+]1CCCCC1)\C=C\c1ccccc1
InChI:   InChI=1/C23H26N4O/c28-21-12-6-5-11-20(21)23-24-22(14-13-19-9-3-1-4-10-19)25-27(23)18-17-26-15-7-2-8-16-26/h1,3-6,9-14,28H,2,7-8,15-18H2/p+1/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -4.90785  SlogP: 3.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046881  Sterimol/B1: 3.12966  Sterimol/B2: 3.51711  Sterimol/B3: 3.67773
  Sterimol/B4: 10.159  Sterimol/L: 19.1795 
 
 Surface and Volume Properties
  Accessible surface: 702.195  Positive charged surface: 465.779  Negative charged surface: 236.415  Volume: 387.5
  Hydrophobic surface: 626.278  Hydrophilic surface: 75.917
 
 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:


MMs01936646
IBS-ZINC05274145