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ENAMINE-ZINC03306143

 MMsINC code: MMs01361264
Type: Tautomer
Formula: C23H23N3O3
SMILES:   O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)\C=C/1\N(c2c(cccc2)C\1(C)C)C
InChI:   InChI=1/C23H23N3O3/c1-23(2)17-8-4-6-10-19(17)25(3)21(23)12-16(27)14-29-22(28)13-26-15-24-18-9-5-7-11-20(18)26/h4-12,15H,13-14H2,1-3H3/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.31864  SlogP: 3.7265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558476  Sterimol/B1: 2.98241  Sterimol/B2: 3.29625  Sterimol/B3: 5.73658
  Sterimol/B4: 6.05622  Sterimol/L: 20.7942 
 
 Surface and Volume Properties
  Accessible surface: 675.716  Positive charged surface: 447.167  Negative charged surface: 228.549  Volume: 378
  Hydrophobic surface: 574.274  Hydrophilic surface: 101.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01361263
ENAMINE-ZINC03306143