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ASINEX-ZINC04435554

 MMsINC code: MMs00335701
Type: Neutral
Formula: C20H24N2O4
SMILES:   O=C1N(C=CC=C1)C(C(=O)c1ccccc1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C20H24N2O4/c1-15(2)26-14-8-12-21-20(25)18(22-13-7-6-11-17(22)23)19(24)16-9-4-3-5-10-16/h3-7,9-11,13,15,18H,8,12,14H2,1-2H3,(H,21,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -3.855  SlogP: 2.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625271  Sterimol/B1: 2.57395  Sterimol/B2: 4.9242  Sterimol/B3: 5.59679
  Sterimol/B4: 5.97576  Sterimol/L: 17.7494 
 
 Surface and Volume Properties
  Accessible surface: 658.255  Positive charged surface: 413.907  Negative charged surface: 244.348  Volume: 351.125
  Hydrophobic surface: 536.573  Hydrophilic surface: 121.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.