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CHEMDIV-ZINC02466010

 MMsINC code: MMs00878291
Type: Neutral
Formula: C19H22N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C19H22N2O3/c1-12-7-9-21(10-8-12)19(22)17-16-5-3-13-11-14(23-2)4-6-15(13)18(16)24-20-17/h4,6,11-12H,3,5,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -4.47157  SlogP: 3.32084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273573  Sterimol/B1: 2.51489  Sterimol/B2: 2.69028  Sterimol/B3: 4.27069
  Sterimol/B4: 5.77942  Sterimol/L: 19.2541 
 
 Surface and Volume Properties
  Accessible surface: 577.811  Positive charged surface: 432.311  Negative charged surface: 145.5  Volume: 314.375
  Hydrophobic surface: 500.557  Hydrophilic surface: 77.254
 
 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.