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CHEMDIV-ZINC04961889

 MMsINC code: MMs00974753
Type: Neutral
Formula: C23H23N3O4
SMILES:   O1c2c(cc(cc2)C)-c2n(ncc2C1=O)CC(=O)NCCc1ccc(OCC)cc1
InChI:   InChI=1/C23H23N3O4/c1-3-29-17-7-5-16(6-8-17)10-11-24-21(27)14-26-22-18-12-15(2)4-9-20(18)30-23(28)19(22)13-25-26/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.84386  SlogP: 3.41509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661812  Sterimol/B1: 2.97068  Sterimol/B2: 5.63258  Sterimol/B3: 5.72138
  Sterimol/B4: 5.99666  Sterimol/L: 19.672 
 
 Surface and Volume Properties
  Accessible surface: 703.228  Positive charged surface: 449.213  Negative charged surface: 254.015  Volume: 385.375
  Hydrophobic surface: 549.183  Hydrophilic surface: 154.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.