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IBS-ZINC05352802

 MMsINC code: MMs01944065
Type: Neutral
Formula: C23H22N2O5
SMILES:   O1CCCOc2c1cc1c(CCN(C(=O)CN3C(=O)c4c(cccc4)C3=O)C1C)c2
InChI:   InChI=1/C23H22N2O5/c1-14-18-12-20-19(29-9-4-10-30-20)11-15(18)7-8-24(14)21(26)13-25-22(27)16-5-2-3-6-17(16)23(25)28/h2-3,5-6,11-12,14H,4,7-10,13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -4.73166  SlogP: 2.68527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845672  Sterimol/B1: 2.26636  Sterimol/B2: 2.30276  Sterimol/B3: 5.9908
  Sterimol/B4: 7.20467  Sterimol/L: 19.4195 
 
 Surface and Volume Properties
  Accessible surface: 649.614  Positive charged surface: 422.456  Negative charged surface: 227.159  Volume: 372.75
  Hydrophobic surface: 504.802  Hydrophilic surface: 144.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.