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PUBCHEM-ZINC03629202

 MMsINC code: MMs03026892
Type: Neutral
Formula: C21H24N2O4
SMILES:   O=C1NC(=O)N(COCCO)C(Cc2c3c(ccc2)cccc3)=C1C(C)C
InChI:   InChI=1/C21H24N2O4/c1-14(2)19-18(23(13-27-11-10-24)21(26)22-20(19)25)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,14,24H,10-13H2,1-2H3,(H,22,25,26)

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Potential Energy
Epot(MMFF94)=140.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -5.0061  SlogP: 2.81057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191889  Sterimol/B1: 2.84978  Sterimol/B2: 3.97502  Sterimol/B3: 4.75521
  Sterimol/B4: 9.20048  Sterimol/L: 14.8209 
 
 Surface and Volume Properties
  Accessible surface: 569.277  Positive charged surface: 369.827  Negative charged surface: 190.757  Volume: 348.375
  Hydrophobic surface: 389.982  Hydrophilic surface: 179.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.