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IBS-ZINC02154756

 MMsINC code: MMs01796579
Type: Neutral
Formula: C21H24N2O4
SMILES:   O=C1N(C(=O)C=C1)c1ccc(cc1)C(OCC1C2N(CCC1)CCCC2)=O
InChI:   InChI=1/C21H24N2O4/c24-19-10-11-20(25)23(19)17-8-6-15(7-9-17)21(26)27-14-16-4-3-13-22-12-2-1-5-18(16)22/h6-11,16,18H,1-5,12-14H2/t16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=59.8481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.18543  SlogP: 2.5373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311218  Sterimol/B1: 2.48237  Sterimol/B2: 2.65885  Sterimol/B3: 4.37024
  Sterimol/B4: 6.75994  Sterimol/L: 20.0156 
 
 Surface and Volume Properties
  Accessible surface: 625.738  Positive charged surface: 404.924  Negative charged surface: 220.813  Volume: 352.125
  Hydrophobic surface: 513.059  Hydrophilic surface: 112.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01796580
IBS-ZINC02154756