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ANALYTICONDISCOVERY-ZINC04222608

 MMsINC code: MMs00031073
Type: Neutral
Formula: C24H38N2O4
SMILES:   O1CCN(CC1)CCOc1cc(c2c(CC(CC2)C(C(=O)NCCOC)C)c1C)C
InChI:   InChI=1/C24H38N2O4/c1-17-15-23(30-14-10-26-8-12-29-13-9-26)19(3)22-16-20(5-6-21(17)22)18(2)24(27)25-7-11-28-4/h15,18,20H,5-14,16H2,1-4H3,(H,25,27)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.578 g/mol  logS: -4.09527  SlogP: 2.51798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491609  Sterimol/B1: 2.03497  Sterimol/B2: 3.72605  Sterimol/B3: 4.2906
  Sterimol/B4: 10.5854  Sterimol/L: 19.4417 
 
 Surface and Volume Properties
  Accessible surface: 761.269  Positive charged surface: 630.639  Negative charged surface: 130.63  Volume: 431.125
  Hydrophobic surface: 694.684  Hydrophilic surface: 66.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00031074
ANALYTICONDISCOVERY-ZINC04222608