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CHEMDIV-ZINC06803387

 MMsINC code: MMs01030537
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC)c1cc(ccc1OCC)CCNCc1c2c(n(CC)c1C(O)=O)cccc2
InChI:   InChI=1/C24H30N2O4/c1-4-26-20-10-8-7-9-18(20)19(23(26)24(27)28)16-25-14-13-17-11-12-21(29-5-2)22(15-17)30-6-3/h7-12,15,25H,4-6,13-14,16H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.34337  SlogP: 5.02187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224789  Sterimol/B1: 2.4002  Sterimol/B2: 4.0862  Sterimol/B3: 4.73095
  Sterimol/B4: 7.95349  Sterimol/L: 20.2302 
 
 Surface and Volume Properties
  Accessible surface: 756.643  Positive charged surface: 527.869  Negative charged surface: 224.402  Volume: 414.75
  Hydrophobic surface: 582.392  Hydrophilic surface: 174.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.