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PUBCHEM-ZINC02954067

 MMsINC code: MMs02966097
Type: Neutral
Formula: C26H25N3O3
SMILES:   O\1c2c(C=C(C(=O)Nc3ccc(cc3)C)/C/1=N\c1cc(ccc1)CC)c(cnc2C)CO
InChI:   InChI=1/C26H25N3O3/c1-4-18-6-5-7-21(12-18)29-26-23(25(31)28-20-10-8-16(2)9-11-20)13-22-19(15-30)14-27-17(3)24(22)32-26/h5-14,30H,4,15H2,1-3H3,(H,28,31)/b29-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.504 g/mol  logS: -6.98498  SlogP: 5.16421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617276  Sterimol/B1: 2.52891  Sterimol/B2: 3.27791  Sterimol/B3: 5.18113
  Sterimol/B4: 8.35117  Sterimol/L: 16.3973 
 
 Surface and Volume Properties
  Accessible surface: 672.901  Positive charged surface: 450  Negative charged surface: 222.901  Volume: 413.375
  Hydrophobic surface: 538.781  Hydrophilic surface: 134.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.