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PUBCHEM-ZINC06311202

 MMsINC code: MMs03669832
Type: Neutral
Formula: C21H28N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CCC)/CC(CC1=O)(C)C
InChI:   InChI=1/C21H28N2O4/c1-4-10-22-14-11-21(2,3)12-17(26)19(14)16(25)9-8-13-20-15(24)6-5-7-18(20)27-23-13/h19H,4-12H2,1-3H3/b22-14-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=67.9627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.34566  SlogP: 3.55154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0805033  Sterimol/B1: 2.11449  Sterimol/B2: 3.20216  Sterimol/B3: 4.85956
  Sterimol/B4: 10.2508  Sterimol/L: 15.8761 
 
 Surface and Volume Properties
  Accessible surface: 646.985  Positive charged surface: 420.097  Negative charged surface: 226.888  Volume: 364.5
  Hydrophobic surface: 477.552  Hydrophilic surface: 169.433
 
 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


MMs03669833
PUBCHEM-ZINC06311202