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COMGENEX-ZINC04918396

 MMsINC code: MMs01168576
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1N=C(CC1CN(C(=O)C(CC)c1ccccc1)C)c1cc2OCOc2cc1
InChI:   InChI=1/C22H24N2O4/c1-3-18(15-7-5-4-6-8-15)22(25)24(2)13-17-12-19(23-28-17)16-9-10-20-21(11-16)27-14-26-20/h4-11,17-18H,3,12-14H2,1-2H3/t17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.51614  SlogP: 3.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063  Sterimol/B1: 2.2216  Sterimol/B2: 2.41886  Sterimol/B3: 5.73524
  Sterimol/B4: 6.83981  Sterimol/L: 20.6405 
 
 Surface and Volume Properties
  Accessible surface: 660.795  Positive charged surface: 435.286  Negative charged surface: 225.509  Volume: 368.25
  Hydrophobic surface: 528.276  Hydrophilic surface: 132.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.