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ENAMINE-ZINC06566811

 MMsINC code: MMs01675776
Type: Neutral
Formula: C26H25N3O
SMILES:   O=C(\C=C\1/N(c2c(cccc2)C/1(C)C)C)c1n[nH]c/2c1CC\C\2=C/c1cccc
c1
InChI:   InChI=1/C26H25N3O/c1-26(2)20-11-7-8-12-21(20)29(3)23(26)16-22(30)25-19-14-13-18(24(19)27-28-25)15-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,27,28)/b18-15-,23-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -5.63486  SlogP: 5.39067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0480589  Sterimol/B1: 2.5451  Sterimol/B2: 3.19636  Sterimol/B3: 4.52544
  Sterimol/B4: 7.83214  Sterimol/L: 19.0163 
 
 Surface and Volume Properties
  Accessible surface: 680.403  Positive charged surface: 442.239  Negative charged surface: 238.164  Volume: 400.75
  Hydrophobic surface: 593.672  Hydrophilic surface: 86.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.