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ASINEX-ZINC02064579

 MMsINC code: MMs00262486
Type: Neutral
Formula: C22H24N2O3
SMILES:   O=C1N(C(CCCC)C(=O)Nc2cc(ccc2C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C22H24N2O3/c1-4-5-10-19(20(25)23-18-13-14(2)11-12-15(18)3)24-21(26)16-8-6-7-9-17(16)22(24)27/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -6.12497  SlogP: 4.09694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730679  Sterimol/B1: 2.37691  Sterimol/B2: 4.05791  Sterimol/B3: 4.30204
  Sterimol/B4: 10.0738  Sterimol/L: 15.3536 
 
 Surface and Volume Properties
  Accessible surface: 649.051  Positive charged surface: 390.253  Negative charged surface: 258.798  Volume: 360.25
  Hydrophobic surface: 543.426  Hydrophilic surface: 105.625
 
 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.