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ENAMINE-ZINC04839618

 MMsINC code: MMs01556715
Type: Neutral
Formula: C24H24N2O5
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2cc3c(cc2O)cccc3)C)cc1
InChI:   InChI=1/C24H24N2O5/c1-16(31-24(29)21-14-17-4-2-3-5-18(17)15-22(21)27)23(28)25-19-6-8-20(9-7-19)26-10-12-30-13-11-26/h2-9,14-16,27H,10-13H2,1H3,(H,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.82507  SlogP: 3.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344694  Sterimol/B1: 2.17103  Sterimol/B2: 2.29592  Sterimol/B3: 5.45164
  Sterimol/B4: 8.80327  Sterimol/L: 20.9585 
 
 Surface and Volume Properties
  Accessible surface: 718.457  Positive charged surface: 464.53  Negative charged surface: 241.777  Volume: 394.5
  Hydrophobic surface: 566.18  Hydrophilic surface: 152.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.