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OTAVA-ZINC05484328

 MMsINC code: MMs02597788
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(C(C(=O)Nc1ccc(OCC)cc1)C)c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H30N2O4/c1-3-29-21-15-11-20(12-16-21)25-23(27)17(2)30-22-13-9-18(10-14-22)24(28)26-19-7-5-4-6-8-19/h9-17,19H,3-8H2,1-2H3,(H,25,27)(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -5.75376  SlogP: 4.5538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300278  Sterimol/B1: 2.91433  Sterimol/B2: 3.11914  Sterimol/B3: 5.18242
  Sterimol/B4: 5.8586  Sterimol/L: 25.0399 
 
 Surface and Volume Properties
  Accessible surface: 749.486  Positive charged surface: 504.971  Negative charged surface: 244.515  Volume: 410.375
  Hydrophobic surface: 620.788  Hydrophilic surface: 128.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.