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AURORAFEINCHEMIE-ZINC06664286

 MMsINC code: MMs00477326
Type: Neutral
Formula: C22H21N3O2
SMILES:   O(C)c1cc2c(cc(cc2)C(C(=O)NCc2[nH]c3c(n2)cccc3)C)cc1
InChI:   InChI=1/C22H21N3O2/c1-14(15-7-8-17-12-18(27-2)10-9-16(17)11-15)22(26)23-13-21-24-19-5-3-4-6-20(19)25-21/h3-12,14H,13H2,1-2H3,(H,23,26)(H,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -5.74193  SlogP: 4.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337241  Sterimol/B1: 2.36773  Sterimol/B2: 2.63425  Sterimol/B3: 5.27351
  Sterimol/B4: 5.78665  Sterimol/L: 22.2249 
 
 Surface and Volume Properties
  Accessible surface: 655.445  Positive charged surface: 413.924  Negative charged surface: 230.45  Volume: 352.125
  Hydrophobic surface: 538.124  Hydrophilic surface: 117.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.