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AURORAFEINCHEMIE-ZINC04063858

 MMsINC code: MMs00465164
Type: Neutral
Formula: C19H23N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCC)C1=O)C
InChI:   InChI=1/C19H23N3O3/c1-4-8-21-11-16(23)22-9-7-13-14-10-12(25-3)5-6-15(14)20-17(13)19(22,2)18(21)24/h5-6,10,20H,4,7-9,11H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.1737  SlogP: 2.34007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762534  Sterimol/B1: 2.40678  Sterimol/B2: 3.27766  Sterimol/B3: 4.60295
  Sterimol/B4: 7.90809  Sterimol/L: 17.7061 
 
 Surface and Volume Properties
  Accessible surface: 573.459  Positive charged surface: 412.731  Negative charged surface: 155.034  Volume: 326.75
  Hydrophobic surface: 454.525  Hydrophilic surface: 118.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.