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AURORAFEINCHEMIE-ZINC04064838

 MMsINC code: MMs00465354
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(C1=O)C1CCCC1)C
InChI:   InChI=1/C21H25N3O3/c1-21-19-15(16-11-14(27-2)7-8-17(16)22-19)9-10-24(21)18(25)12-23(20(21)26)13-5-3-4-6-13/h7-8,11,13,22H,3-6,9-10,12H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.60064  SlogP: 2.87267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103697  Sterimol/B1: 2.23245  Sterimol/B2: 3.62428  Sterimol/B3: 6.089
  Sterimol/B4: 6.19576  Sterimol/L: 17.9046 
 
 Surface and Volume Properties
  Accessible surface: 601.069  Positive charged surface: 422.847  Negative charged surface: 173.35  Volume: 350.125
  Hydrophobic surface: 504.974  Hydrophilic surface: 96.095
 
 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.