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NANOSIN-ZINC04425322

 MMsINC code: MMs02206913
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(Cc1ccccc1)C(=O)CCC(NC(=O)c1ccccc1)C(=O)NCCCC
InChI:   InChI=1/C23H28N2O4/c1-2-3-16-24-23(28)20(25-22(27)19-12-8-5-9-13-19)14-15-21(26)29-17-18-10-6-4-7-11-18/h4-13,20H,2-3,14-17H2,1H3,(H,24,28)(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -5.00754  SlogP: 3.4913  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050628  Sterimol/B1: 2.28843  Sterimol/B2: 3.66596  Sterimol/B3: 3.70603
  Sterimol/B4: 12.6616  Sterimol/L: 20.5627 
 
 Surface and Volume Properties
  Accessible surface: 756.971  Positive charged surface: 485.8  Negative charged surface: 271.171  Volume: 398.125
  Hydrophobic surface: 631.406  Hydrophilic surface: 125.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.