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PUBCHEM-ZINC06201960

 MMsINC code: MMs03609516
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26N2O4/c1-15-10-20(16(2)25(15)13-18-6-5-9-28-18)22(26)14-29-23(27)11-17-12-24-21-8-4-3-7-19(17)21/h3-4,7-8,10,12,18,24H,5-6,9,11,13-14H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -3.87626  SlogP: 4.00021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518168  Sterimol/B1: 2.27175  Sterimol/B2: 4.13091  Sterimol/B3: 4.93452
  Sterimol/B4: 7.08788  Sterimol/L: 21.3222 
 
 Surface and Volume Properties
  Accessible surface: 700.834  Positive charged surface: 466.094  Negative charged surface: 230.827  Volume: 388.625
  Hydrophobic surface: 582.931  Hydrophilic surface: 117.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.