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AURORAFEINCHEMIE-ZINC06653497

 MMsINC code: MMs00477221
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccc(cc1)CCC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H25N3O2/c1-30-20-14-11-18(12-15-20)13-16-24(29)26-23(17-19-7-3-2-4-8-19)25-27-21-9-5-6-10-22(21)28-25/h2-12,14-15,23H,13,16-17H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.37357  SlogP: 4.69974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039282  Sterimol/B1: 3.329  Sterimol/B2: 3.36838  Sterimol/B3: 3.58999
  Sterimol/B4: 10.0313  Sterimol/L: 20.1272 
 
 Surface and Volume Properties
  Accessible surface: 704.096  Positive charged surface: 448.372  Negative charged surface: 255.724  Volume: 398.875
  Hydrophobic surface: 635.865  Hydrophilic surface: 68.231
 
 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.