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NANOSIN-ZINC04425334

 MMsINC code: MMs02206917
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(Cc1ccccc1)C(=O)CCC(NC(=O)c1ccccc1)C(=O)NCCCO
InChI:   InChI=1/C22H26N2O5/c25-15-7-14-23-22(28)19(24-21(27)18-10-5-2-6-11-18)12-13-20(26)29-16-17-8-3-1-4-9-17/h1-6,8-11,19,25H,7,12-16H2,(H,23,28)(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -3.96257  SlogP: 2.0736  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540774  Sterimol/B1: 3.13907  Sterimol/B2: 4.2168  Sterimol/B3: 4.5018
  Sterimol/B4: 10.6564  Sterimol/L: 20.0243 
 
 Surface and Volume Properties
  Accessible surface: 748.696  Positive charged surface: 476.914  Negative charged surface: 271.782  Volume: 389
  Hydrophobic surface: 591.753  Hydrophilic surface: 156.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.