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NCID-ZINC04522607

 MMsINC code: MMs02389277
Type: Neutral
Formula: C27H25N4O2+
SMILES:   O=C(Nc1cc2c([n+](C)c(cc2)\C=C/c2ccc(N)cc2)cc1)c1ccc(NC(=O)C)
cc1
InChI:   InChI=1/C27H24N4O2/c1-18(32)29-23-11-6-20(7-12-23)27(33)30-24-13-16-26-21(17-24)8-15-25(31(26)2)14-5-19-3-9-22(28)10-4-19/h3-17,28H,1-2H3,(H2,29,30,32,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.523 g/mol  logS: -6.14356  SlogP: 4.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417157  Sterimol/B1: 3.64034  Sterimol/B2: 4.31936  Sterimol/B3: 4.64963
  Sterimol/B4: 6.11436  Sterimol/L: 21.2482 
 
 Surface and Volume Properties
  Accessible surface: 728.987  Positive charged surface: 458.215  Negative charged surface: 268.03  Volume: 426.125
  Hydrophobic surface: 552.671  Hydrophilic surface: 176.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.