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PUBCHEM-ZINC00673369

 MMsINC code: MMs02724975
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(NCCC=1CCCCC=1)c1cc(nc2c1cccc2)-c1ccc(cc1C)C
InChI:   InChI=1/C26H28N2O/c1-18-12-13-21(19(2)16-18)25-17-23(22-10-6-7-11-24(22)28-25)26(29)27-15-14-20-8-4-3-5-9-20/h6-8,10-13,16-17H,3-5,9,14-15H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -7.42992  SlogP: 6.13894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464308  Sterimol/B1: 2.17145  Sterimol/B2: 2.9742  Sterimol/B3: 4.25651
  Sterimol/B4: 12.2452  Sterimol/L: 18.4908 
 
 Surface and Volume Properties
  Accessible surface: 704.563  Positive charged surface: 455.333  Negative charged surface: 240.231  Volume: 401.25
  Hydrophobic surface: 649.249  Hydrophilic surface: 55.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.