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ENAMINE-ZINC05956495

 MMsINC code: MMs01648578
Type: Neutral
Formula: C23H23N3O3
SMILES:   O=C1N(CC(=O)c2c3c([nH]c2C)cccc3)C(=O)NC1(CCC)c1ccccc1
InChI:   InChI=1/C23H23N3O3/c1-3-13-23(16-9-5-4-6-10-16)21(28)26(22(29)25-23)14-19(27)20-15(2)24-18-12-8-7-11-17(18)20/h4-12,24H,3,13-14H2,1-2H3,(H,25,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.54913  SlogP: 4.21792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182977  Sterimol/B1: 2.54286  Sterimol/B2: 3.31734  Sterimol/B3: 6.65062
  Sterimol/B4: 9.50927  Sterimol/L: 15.8005 
 
 Surface and Volume Properties
  Accessible surface: 653.311  Positive charged surface: 373.416  Negative charged surface: 274.552  Volume: 379.5
  Hydrophobic surface: 509.399  Hydrophilic surface: 143.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.