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CHEMDIV-ZINC04902509

 MMsINC code: MMs00962448
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(c2c(cccc2)C1=O)C(=O)NC(CC)C
InChI:   InChI=1/C21H22N2O4/c1-3-13(2)22-20(24)19-15-6-4-5-7-16(15)21(25)23(19)11-14-8-9-17-18(10-14)27-12-26-17/h4-10,13,19H,3,11-12H2,1-2H3,(H,22,24)/t13-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.29918  SlogP: 3.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114936  Sterimol/B1: 4.07792  Sterimol/B2: 4.34419  Sterimol/B3: 4.99459
  Sterimol/B4: 7.34279  Sterimol/L: 15.6974 
 
 Surface and Volume Properties
  Accessible surface: 613.477  Positive charged surface: 394.583  Negative charged surface: 218.895  Volume: 353.625
  Hydrophobic surface: 456.188  Hydrophilic surface: 157.289
 
 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.