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ENAMINE-ZINC05824437

 MMsINC code: MMs01641055
Type: Neutral
Formula: C21H24N2O4
SMILES:   o1c(ccc1C)CN(C(=O)Cc1ccc(OCc2c(noc2C)C)cc1)C
InChI:   InChI=1/C21H24N2O4/c1-14-5-8-19(26-14)12-23(4)21(24)11-17-6-9-18(10-7-17)25-13-20-15(2)22-27-16(20)3/h5-10H,11-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.41076  SlogP: 4.50573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574739  Sterimol/B1: 2.42487  Sterimol/B2: 3.23036  Sterimol/B3: 5.26265
  Sterimol/B4: 6.51206  Sterimol/L: 20.0365 
 
 Surface and Volume Properties
  Accessible surface: 690.134  Positive charged surface: 432.004  Negative charged surface: 258.13  Volume: 364
  Hydrophobic surface: 622.12  Hydrophilic surface: 68.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.