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ENAMINE-ZINC02628801

 MMsINC code: MMs01260789
Type: Tautomer
Formula: C24H23N3O3
SMILES:   O(C)c1cc(ccc1OC)CCC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H23N3O3/c1-29-21-13-7-16(15-22(21)30-2)8-14-23(28)25-18-11-9-17(10-12-18)24-26-19-5-3-4-6-20(19)27-24/h3-7,9-13,15H,8,14H2,1-2H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -6.50438  SlogP: 4.81837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021179  Sterimol/B1: 2.58936  Sterimol/B2: 2.90962  Sterimol/B3: 3.76097
  Sterimol/B4: 6.78369  Sterimol/L: 24.4168 
 
 Surface and Volume Properties
  Accessible surface: 721.337  Positive charged surface: 490.614  Negative charged surface: 230.723  Volume: 390
  Hydrophobic surface: 625.426  Hydrophilic surface: 95.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01260788
ENAMINE-ZINC02628801