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ENAMINE-ZINC03610796

 MMsINC code: MMs01523935
Type: Neutral
Formula: C20H23N3O3
SMILES:   O=C1N(CC(=O)NC(CC)C)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H23N3O3/c1-4-13(2)21-17(24)12-23-18(25)20(3,22-19(23)26)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,4,12H2,1-3H3,(H,21,24)(H,22,26)/t13-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -5.03624  SlogP: 2.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698809  Sterimol/B1: 2.71371  Sterimol/B2: 3.72374  Sterimol/B3: 4.96367
  Sterimol/B4: 6.29873  Sterimol/L: 17.0024 
 
 Surface and Volume Properties
  Accessible surface: 611.24  Positive charged surface: 372.528  Negative charged surface: 230.577  Volume: 342.375
  Hydrophobic surface: 439.027  Hydrophilic surface: 172.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.