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IBS-ZINC02222495

 MMsINC code: MMs01807479
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(C(=O)CC1NCCCc1ccccc1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C22H24N2O4/c1-2-28-22(27)17-10-12-18(13-11-17)24-20(25)15-19(21(24)26)23-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,19,23H,2,6,9,14-15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.40607  SlogP: 2.71757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234036  Sterimol/B1: 2.57226  Sterimol/B2: 4.24051  Sterimol/B3: 4.41979
  Sterimol/B4: 6.56365  Sterimol/L: 22.8947 
 
 Surface and Volume Properties
  Accessible surface: 705.238  Positive charged surface: 440.921  Negative charged surface: 264.317  Volume: 373.375
  Hydrophobic surface: 561.437  Hydrophilic surface: 143.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.