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CHEMDIV-ZINC06738026

 MMsINC code: MMs01006311
Type: Neutral
Formula: C22H23N3O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CCCCC1
InChI:   InChI=1/C22H23N3O3/c1-27-12-9-23-16-13-17(25-10-5-2-6-11-25)20-19-18(16)21(26)14-7-3-4-8-15(14)22(19)28-24-20/h3-4,7-8,13,23H,2,5-6,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=191.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.32106  SlogP: 4.0878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060173  Sterimol/B1: 2.22689  Sterimol/B2: 3.01737  Sterimol/B3: 4.19655
  Sterimol/B4: 12.012  Sterimol/L: 16.6065 
 
 Surface and Volume Properties
  Accessible surface: 636.003  Positive charged surface: 462.56  Negative charged surface: 168.068  Volume: 357.75
  Hydrophobic surface: 545.669  Hydrophilic surface: 90.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.