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IBS-ZINC05352513

 MMsINC code: MMs01944022
Type: Neutral
Formula: C23H23N3O4
SMILES:   O=C1N(C(=O)CC1NCCc1c2c([nH]c1)cccc2)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C23H23N3O4/c1-2-30-23(29)15-7-9-17(10-8-15)26-21(27)13-20(22(26)28)24-12-11-16-14-25-19-6-4-3-5-18(16)19/h3-10,14,20,24-25H,2,11-13H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.4942  SlogP: 2.80877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318698  Sterimol/B1: 2.47974  Sterimol/B2: 4.66389  Sterimol/B3: 4.84328
  Sterimol/B4: 7.36057  Sterimol/L: 20.9782 
 
 Surface and Volume Properties
  Accessible surface: 719.898  Positive charged surface: 444.973  Negative charged surface: 270.886  Volume: 385.875
  Hydrophobic surface: 531.88  Hydrophilic surface: 188.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.