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CHEMBLOCK-ZINC02996909

 MMsINC code: MMs00534827
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CCNC(=O)C(N1C(=O)c2c(cccc2)C1=O)C)c1ccc(cc1)CCC
InChI:   InChI=1/C22H24N2O4/c1-3-6-16-9-11-17(12-10-16)28-14-13-23-20(25)15(2)24-21(26)18-7-4-5-8-19(18)22(24)27/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -5.78359  SlogP: 2.81877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278739  Sterimol/B1: 3.24303  Sterimol/B2: 3.90006  Sterimol/B3: 4.40505
  Sterimol/B4: 4.66961  Sterimol/L: 23.0162 
 
 Surface and Volume Properties
  Accessible surface: 695.108  Positive charged surface: 434.202  Negative charged surface: 260.906  Volume: 371.875
  Hydrophobic surface: 550.83  Hydrophilic surface: 144.278
 
 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.