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CHEMDIV-ZINC03657798

 MMsINC code: MMs00915367
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCCOC
InChI:   InChI=1/C21H24N2O4/c1-23-19(14-8-10-15(27-3)11-9-14)18(20(24)22-12-13-26-2)16-6-4-5-7-17(16)21(23)25/h4-11,18-19H,12-13H2,1-3H3,(H,22,24)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -3.61694  SlogP: 2.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108791  Sterimol/B1: 2.62465  Sterimol/B2: 2.66785  Sterimol/B3: 4.46169
  Sterimol/B4: 10.9542  Sterimol/L: 15.8804 
 
 Surface and Volume Properties
  Accessible surface: 617.383  Positive charged surface: 459.026  Negative charged surface: 158.358  Volume: 353.5
  Hydrophobic surface: 555.999  Hydrophilic surface: 61.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.