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PUBCHEM-ZINC00642895

 MMsINC code: MMs02718966
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C(c1cc2nc([nH]c2cc1)/C(=C(\C(=O)Nc1cc(C)c(cc1)C)/C)/C)c1cc
ccc1
InChI:   InChI=1/C27H25N3O2/c1-16-10-12-22(14-17(16)2)28-27(32)19(4)18(3)26-29-23-13-11-21(15-24(23)30-26)25(31)20-8-6-5-7-9-20/h5-15H,1-4H3,(H,28,32)(H,29,30)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.16676  SlogP: 5.84284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192926  Sterimol/B1: 2.81803  Sterimol/B2: 3.76588  Sterimol/B3: 4.61601
  Sterimol/B4: 7.17867  Sterimol/L: 21.2327 
 
 Surface and Volume Properties
  Accessible surface: 737.352  Positive charged surface: 425.891  Negative charged surface: 311.461  Volume: 418.125
  Hydrophobic surface: 651.629  Hydrophilic surface: 85.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.