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ENAMINE-ZINC06787857

 MMsINC code: MMs01697745
Type: Neutral
Formula: C22H26N5O3+
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C[n+]1cc(ccc1)C)CCC
InChI:   InChI=1/C22H25N5O3/c1-3-11-26(18(28)15-25-12-7-8-16(2)13-25)19-20(23)27(22(30)24-21(19)29)14-17-9-5-4-6-10-17/h4-10,12-13H,3,11,14-15H2,1-2H3,(H2-,23,24,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -3.34848  SlogP: 1.93372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157529  Sterimol/B1: 2.2456  Sterimol/B2: 3.18627  Sterimol/B3: 5.85942
  Sterimol/B4: 10.5698  Sterimol/L: 16.2865 
 
 Surface and Volume Properties
  Accessible surface: 687.243  Positive charged surface: 446.692  Negative charged surface: 240.551  Volume: 391.875
  Hydrophobic surface: 487.695  Hydrophilic surface: 199.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.