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ENAMINE-ZINC06936773

 MMsINC code: MMs01713613
Type: Ionized
Formula: C23H27N4O4+
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccc(cc1)C(OCC[NH+](CC)CC)=O
InChI:   InChI=1/C23H26N4O4/c1-3-26(4-2)13-14-31-23(30)17-9-11-18(12-10-17)25-21(28)15-27-16-24-20-8-6-5-7-19(20)22(27)29/h5-12,16H,3-4,13-15H2,1-2H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.493 g/mol  logS: -4.88782  SlogP: 1.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513611  Sterimol/B1: 2.257  Sterimol/B2: 5.08742  Sterimol/B3: 5.31024
  Sterimol/B4: 5.77974  Sterimol/L: 19.8264 
 
 Surface and Volume Properties
  Accessible surface: 716.845  Positive charged surface: 490.234  Negative charged surface: 226.611  Volume: 411.75
  Hydrophobic surface: 547.318  Hydrophilic surface: 169.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01713612
ENAMINE-ZINC06936773