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CHEMBRIDGE-ZINC04809769

 MMsINC code: MMs00788319
Type: Neutral
Formula: C26H23N3O2
SMILES:   Oc1cc(C)c(cc1-c1n[nH]c2c1C(N(Cc1ccccc1)C2=O)c1ccccc1)C
InChI:   InChI=1/C26H23N3O2/c1-16-13-20(21(30)14-17(16)2)23-22-24(28-27-23)26(31)29(15-18-9-5-3-6-10-18)25(22)19-11-7-4-8-12-19/h3-14,25,30H,15H2,1-2H3,(H,27,28)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=116.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.65325  SlogP: 5.50644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23652  Sterimol/B1: 2.25253  Sterimol/B2: 5.39574  Sterimol/B3: 5.68957
  Sterimol/B4: 8.66843  Sterimol/L: 16.2877 
 
 Surface and Volume Properties
  Accessible surface: 664.27  Positive charged surface: 386.669  Negative charged surface: 277.601  Volume: 403.5
  Hydrophobic surface: 522.684  Hydrophilic surface: 141.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.