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PUBCHEM-ZINC06308578

 MMsINC code: MMs03669268
Type: Neutral
Formula: C21H28N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/C)/CC(CC1=O)(C)C
InChI:   InChI=1/C21H28N2O4/c1-20(2)8-13(22-5)18(15(25)9-20)14(24)7-6-12-19-16(26)10-21(3,4)11-17(19)27-23-12/h18H,6-11H2,1-5H3/b22-13+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=87.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.84712  SlogP: 3.40744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683338  Sterimol/B1: 3.02026  Sterimol/B2: 4.60313  Sterimol/B3: 4.84985
  Sterimol/B4: 4.98723  Sterimol/L: 18.0817 
 
 Surface and Volume Properties
  Accessible surface: 630.21  Positive charged surface: 424.601  Negative charged surface: 205.609  Volume: 363.25
  Hydrophobic surface: 453.647  Hydrophilic surface: 176.563
 
 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


MMs03669269
PUBCHEM-ZINC06308578