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ENAMINE-ZINC06566953

 MMsINC code: MMs01675920
Type: Neutral
Formula: C24H21N3O3
SMILES:   O(C)c1ccc(cc1O)\C=C(\C(=O)NCc1ccccc1)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H21N3O3/c1-30-22-12-11-17(14-21(22)28)13-18(23-26-19-9-5-6-10-20(19)27-23)24(29)25-15-16-7-3-2-4-8-16/h2-14,28H,15H2,1H3,(H,25,29)(H,26,27)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.52217  SlogP: 4.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781649  Sterimol/B1: 3.6213  Sterimol/B2: 4.35503  Sterimol/B3: 4.84778
  Sterimol/B4: 7.24615  Sterimol/L: 18.7192 
 
 Surface and Volume Properties
  Accessible surface: 697.319  Positive charged surface: 430.342  Negative charged surface: 266.977  Volume: 384.5
  Hydrophobic surface: 571.284  Hydrophilic surface: 126.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.