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ENAMINE-ZINC03375836

 MMsINC code: MMs01404142
Type: Neutral
Formula: C26H24N2O3
SMILES:   O=C1N(C(C(=O)c2ccc(cc2)C)c2ccc(cc2)C)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C26H24N2O3/c1-17-9-13-19(14-10-17)22(23(29)20-15-11-18(2)12-16-20)28-24(30)26(3,27-25(28)31)21-7-5-4-6-8-21/h4-16,22H,1-3H3,(H,27,31)/t22-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.94459  SlogP: 5.10164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129331  Sterimol/B1: 1.969  Sterimol/B2: 3.67458  Sterimol/B3: 5.13105
  Sterimol/B4: 10.329  Sterimol/L: 17.7668 
 
 Surface and Volume Properties
  Accessible surface: 685.322  Positive charged surface: 388.446  Negative charged surface: 296.876  Volume: 404
  Hydrophobic surface: 587.836  Hydrophilic surface: 97.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.