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NCID-ZINC04984327

 MMsINC code: MMs02424259
Type: Neutral
Formula: C22H24N2O6
SMILES:   O1CC(C(OCC)=O)(C(OCC)=O)C(CN2Cc3c(nc4c(c3)cccc4)C2)C1=O
InChI:   InChI=1/C22H24N2O6/c1-3-28-20(26)22(21(27)29-4-2)13-30-19(25)16(22)11-24-10-15-9-14-7-5-6-8-17(14)23-18(15)12-24/h5-9,16H,3-4,10-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -3.53548  SlogP: 2.3688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119876  Sterimol/B1: 2.45955  Sterimol/B2: 4.03968  Sterimol/B3: 4.81497
  Sterimol/B4: 9.24465  Sterimol/L: 19.4144 
 
 Surface and Volume Properties
  Accessible surface: 690.179  Positive charged surface: 448.204  Negative charged surface: 236.576  Volume: 380.25
  Hydrophobic surface: 505.94  Hydrophilic surface: 184.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.