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CHEMDIV-ZINC06769280

 MMsINC code: MMs01018468
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)CC(=O)Nc1ccccc1CC
InChI:   InChI=1/C26H25N3O2/c1-3-19-11-7-9-15-22(19)28-24(30)17-29-23-16-10-8-14-21(23)25(27-18(2)26(29)31)20-12-5-4-6-13-20/h4-16,18H,3,17H2,1-2H3,(H,28,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.79673  SlogP: 4.46017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111286  Sterimol/B1: 2.52772  Sterimol/B2: 4.67208  Sterimol/B3: 5.30169
  Sterimol/B4: 7.51261  Sterimol/L: 18.5244 
 
 Surface and Volume Properties
  Accessible surface: 683.157  Positive charged surface: 401.791  Negative charged surface: 281.367  Volume: 407.375
  Hydrophobic surface: 583.224  Hydrophilic surface: 99.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.