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COMGENEX-ZINC04917649

 MMsINC code: MMs01168423
Type: Neutral
Formula: C19H26N2O4
SMILES:   O(C)c1cccc(OC)c1C(=O)N(Cc1n(ccc1)C)CCCOC
InChI:   InChI=1/C19H26N2O4/c1-20-11-6-8-15(20)14-21(12-7-13-23-2)19(22)18-16(24-3)9-5-10-17(18)25-4/h5-6,8-11H,7,12-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -2.12824  SlogP: 3.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178413  Sterimol/B1: 2.23881  Sterimol/B2: 4.92354  Sterimol/B3: 7.06784
  Sterimol/B4: 7.78  Sterimol/L: 15.1534 
 
 Surface and Volume Properties
  Accessible surface: 600.555  Positive charged surface: 490.678  Negative charged surface: 109.877  Volume: 351.375
  Hydrophobic surface: 544.908  Hydrophilic surface: 55.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.