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CHEMBRIDGE-ZINC04810246

 MMsINC code: MMs00788815
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C22H24N2O4/c25-20(23-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)24-21(26)18-8-4-5-9-19(18)22(27)28/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,23,25)(H,24,26)(H,27,28)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.59262  SlogP: 3.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474981  Sterimol/B1: 3.19932  Sterimol/B2: 3.52881  Sterimol/B3: 3.89974
  Sterimol/B4: 6.50884  Sterimol/L: 18.6921 
 
 Surface and Volume Properties
  Accessible surface: 658.015  Positive charged surface: 413.883  Negative charged surface: 244.132  Volume: 363.75
  Hydrophobic surface: 514.033  Hydrophilic surface: 143.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00788816
CHEMBRIDGE-ZINC04810246