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PUBCHEM-ZINC06306690

 MMsINC code: MMs03668689
Type: Neutral
Formula: C21H28N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/C(C)C)/CC(CC1=O)(C)C
InChI:   InChI=1/C21H28N2O4/c1-12(2)22-14-10-21(3,4)11-17(26)19(14)16(25)9-8-13-20-15(24)6-5-7-18(20)27-23-13/h12,19H,5-11H2,1-4H3/b22-14+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=85.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.4711  SlogP: 3.54994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754126  Sterimol/B1: 2.33456  Sterimol/B2: 2.82038  Sterimol/B3: 5.18239
  Sterimol/B4: 7.7919  Sterimol/L: 17.0127 
 
 Surface and Volume Properties
  Accessible surface: 635.54  Positive charged surface: 423.597  Negative charged surface: 211.943  Volume: 364.25
  Hydrophobic surface: 467.562  Hydrophilic surface: 167.978
 
 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


MMs03668690
PUBCHEM-ZINC06306690