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ASINEX-ZINC02064578

 MMsINC code: MMs00262485
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.871 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: 0.124522  Sterimol/B1: 2.21291  Sterimol/B2: 2.67134  Sterimol/B3: 5.51434
  Sterimol/B4: 10.1942  Sterimol/L: 15.4752 
 
 Surface and Volume Properties
  Accessible surface: 648.88  Positive charged surface: 391.7  Negative charged surface: 257.18  Volume: 363.625
  Hydrophobic surface: 548.409  Hydrophilic surface: 100.471
 
 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.