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AURORAFEINCHEMIE-ZINC05268857

 MMsINC code: MMs00473355
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C(NCC(=O)NC(C)c1ccccc1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C20H23N3O2/c1-14(15-7-3-2-4-8-15)23-19(24)13-22-20(25)18-11-16-9-5-6-10-17(16)12-21-18/h2-10,14,18,21H,11-13H2,1H3,(H,22,25)(H,23,24)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -3.7495  SlogP: 2.05637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340741  Sterimol/B1: 2.14826  Sterimol/B2: 2.93655  Sterimol/B3: 4.12201
  Sterimol/B4: 6.44851  Sterimol/L: 20.5957 
 
 Surface and Volume Properties
  Accessible surface: 641.36  Positive charged surface: 398.333  Negative charged surface: 243.027  Volume: 338.5
  Hydrophobic surface: 506.756  Hydrophilic surface: 134.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.