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CHEMDIV-ZINC06737845

 MMsINC code: MMs01006096
Type: Neutral
Formula: C23H23N3O4
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC(=O)C)cc2N1CCCCC1
InChI:   InChI=1/C23H23N3O4/c1-14(27)29-12-9-24-17-13-18(26-10-5-2-6-11-26)21-20-19(17)22(28)15-7-3-4-8-16(15)23(20)30-25-21/h3-4,7-8,13,24H,2,5-6,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=187.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.59395  SlogP: 4.0045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758854  Sterimol/B1: 2.35236  Sterimol/B2: 2.49259  Sterimol/B3: 4.65843
  Sterimol/B4: 12.6438  Sterimol/L: 16.0966 
 
 Surface and Volume Properties
  Accessible surface: 673.822  Positive charged surface: 448.819  Negative charged surface: 219.414  Volume: 379.5
  Hydrophobic surface: 550.982  Hydrophilic surface: 122.84
 
 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.