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ENAMINE-ZINC02646542

 MMsINC code: MMs01272548
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H27N3O3/c1-15(2)21(26-22(27)16-8-10-18(29-3)11-9-16)23(28)24-13-12-17-14-25-20-7-5-4-6-19(17)20/h4-11,14-15,21,25H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.60398  SlogP: 3.28977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703281  Sterimol/B1: 2.52389  Sterimol/B2: 3.84051  Sterimol/B3: 6.4338
  Sterimol/B4: 7.40978  Sterimol/L: 20.5442 
 
 Surface and Volume Properties
  Accessible surface: 705.841  Positive charged surface: 458.366  Negative charged surface: 243.188  Volume: 394.125
  Hydrophobic surface: 553.997  Hydrophilic surface: 151.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.