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PUBCHEM-ZINC05566298

 MMsINC code: MMs03308591
Type: Neutral
Formula: C21H24N2O4
SMILES:   OC12CCN3C4CC(\C(\C3)=C\C)C(=CN(c3c1cccc3)C24O)C(OC)=O
InChI:   InChI=1/C21H24N2O4/c1-3-13-11-22-9-8-20(25)16-6-4-5-7-17(16)23-12-15(19(24)27-2)14(13)10-18(22)21(20,23)26/h3-7,12,14,18,25-26H,8-11H2,1-2H3/b13-3+/t14-,18-,20-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=127.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -3.11655  SlogP: 1.8053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282563  Sterimol/B1: 2.26375  Sterimol/B2: 2.30077  Sterimol/B3: 6.78093
  Sterimol/B4: 7.37516  Sterimol/L: 14.0627 
 
 Surface and Volume Properties
  Accessible surface: 560.158  Positive charged surface: 399.918  Negative charged surface: 160.24  Volume: 343.5
  Hydrophobic surface: 448.435  Hydrophilic surface: 111.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03308592
PUBCHEM-ZINC05566298