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ENAMINE-ZINC03467599

 MMsINC code: MMs01460164
Type: Neutral
Formula: C24H26N2O3
SMILES:   O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)CC(=O)NC(CCC)C
InChI:   InChI=1/C24H26N2O3/c1-4-10-16(2)25-21(27)15-29-24(28)22-17(3)23(18-11-6-5-7-12-18)26-20-14-9-8-13-19(20)22/h5-9,11-14,16H,4,10,15H2,1-3H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -6.45478  SlogP: 4.67182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409755  Sterimol/B1: 3.50459  Sterimol/B2: 3.64151  Sterimol/B3: 4.33982
  Sterimol/B4: 9.41143  Sterimol/L: 18.9782 
 
 Surface and Volume Properties
  Accessible surface: 717.955  Positive charged surface: 436.279  Negative charged surface: 274.03  Volume: 394.875
  Hydrophobic surface: 587.294  Hydrophilic surface: 130.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.