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OTAVA-ZINC05485138

 MMsINC code: MMs02598122
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C(C(=O)Nc1ccc(cc1)CC)C)c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H30N2O3/c1-3-18-9-13-21(14-10-18)25-23(27)17(2)29-22-15-11-19(12-16-22)24(28)26-20-7-5-4-6-8-20/h9-17,20H,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)=96.1713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -6.36531  SlogP: 4.71747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291264  Sterimol/B1: 3.44618  Sterimol/B2: 4.05546  Sterimol/B3: 4.10647
  Sterimol/B4: 5.62738  Sterimol/L: 24.4877 
 
 Surface and Volume Properties
  Accessible surface: 733.255  Positive charged surface: 483.548  Negative charged surface: 249.706  Volume: 402.625
  Hydrophobic surface: 612.314  Hydrophilic surface: 120.941
 
 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.