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NCID-ZINC04759110

 MMsINC code: MMs02401173
Type: Neutral
Formula: C22H28N2O4
SMILES:   OC(=O)C(NCCCCCCNC(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H28N2O4/c25-21(26)19(17-11-5-3-6-12-17)23-15-9-1-2-10-16-24-20(22(27)28)18-13-7-4-8-14-18/h3-8,11-14,19-20,23-24H,1-2,9-10,15-16H2,(H,25,26)(H,27,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.45898  SlogP: 3.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460993  Sterimol/B1: 2.26041  Sterimol/B2: 3.37041  Sterimol/B3: 5.3308
  Sterimol/B4: 6.15144  Sterimol/L: 22.4031 
 
 Surface and Volume Properties
  Accessible surface: 731.434  Positive charged surface: 468.999  Negative charged surface: 262.435  Volume: 386.625
  Hydrophobic surface: 549.439  Hydrophilic surface: 181.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.