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CHEMDIV-ZINC06901036

 MMsINC code: MMs01059051
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2c(c3c(oc(C(=O)NCc4cccnc4)c3C)cc2)C(O)CC1(C)C
InChI:   InChI=1/C21H22N2O4/c1-12-17-15(6-7-16-18(17)14(24)9-21(2,3)27-16)26-19(12)20(25)23-11-13-5-4-8-22-10-13/h4-8,10,14,24H,9,11H2,1-3H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.62592  SlogP: 4.02262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402719  Sterimol/B1: 1.99847  Sterimol/B2: 3.47831  Sterimol/B3: 3.7306
  Sterimol/B4: 7.49279  Sterimol/L: 19.1533 
 
 Surface and Volume Properties
  Accessible surface: 623.245  Positive charged surface: 429.413  Negative charged surface: 188.848  Volume: 348.125
  Hydrophobic surface: 483.445  Hydrophilic surface: 139.8
 
 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.