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NCID-ZINC01649537

 MMsINC code: MMs02289509
Type: Neutral
Formula: C24H31N4O4+
SMILES:   O(C)c1cc(C(C)c2[n+](ccc3c2cc(OC)c(OC)c3)C)c(N=NN(C)C)cc1OC
InChI:   InChI=1/C24H31N4O4/c1-15(17-12-21(30-6)23(32-8)14-19(17)25-26-27(2)3)24-18-13-22(31-7)20(29-5)11-16(18)9-10-28(24)4/h9-15H,1-8H3/q+1/b26-25+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.536 g/mol  logS: -4.07519  SlogP: 4.77  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153561  Sterimol/B1: 2.96339  Sterimol/B2: 4.36842  Sterimol/B3: 6.16991
  Sterimol/B4: 7.59936  Sterimol/L: 18.1968 
 
 Surface and Volume Properties
  Accessible surface: 703.514  Positive charged surface: 601.214  Negative charged surface: 97.9125  Volume: 431
  Hydrophobic surface: 620.609  Hydrophilic surface: 82.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.