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CHEMDIV-ZINC06769283

 MMsINC code: MMs01018469
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.311 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: 0.126081  Sterimol/B1: 2.57175  Sterimol/B2: 3.69388  Sterimol/B3: 6.9341
  Sterimol/B4: 7.42686  Sterimol/L: 18.5178 
 
 Surface and Volume Properties
  Accessible surface: 695.797  Positive charged surface: 413.891  Negative charged surface: 281.906  Volume: 408.25
  Hydrophobic surface: 601.125  Hydrophilic surface: 94.672
 
 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.