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ENAMINE-ZINC03214830

 MMsINC code: MMs01309145
Type: Neutral
Formula: C26H25N3O2
SMILES:   O\1c2cc(N(CC)CC)ccc2C=C(C(=O)N)/C/1=N\c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-3-29(4-2)22-15-12-20-16-23(25(27)30)26(31-24(20)17-22)28-21-13-10-19(11-14-21)18-8-6-5-7-9-18/h5-17H,3-4H2,1-2H3,(H2,27,30)/b28-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.98599  SlogP: 5.1911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065907  Sterimol/B1: 2.63816  Sterimol/B2: 2.872  Sterimol/B3: 4.36415
  Sterimol/B4: 10.8605  Sterimol/L: 17.2847 
 
 Surface and Volume Properties
  Accessible surface: 710.252  Positive charged surface: 421.994  Negative charged surface: 277.51  Volume: 410
  Hydrophobic surface: 547.196  Hydrophilic surface: 163.056
 
 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.