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CHEMDIV-ZINC03907901

 MMsINC code: MMs00919901
Type: Neutral
Formula: C18H23N3O4
SMILES:   o1nc(cc1-c1cc(OC)ccc1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C18H23N3O4/c1-23-15-5-2-4-14(12-15)17-13-16(20-25-17)18(22)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12-13H,3,6-11H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -3.16698  SlogP: 1.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117881  Sterimol/B1: 2.4573  Sterimol/B2: 2.88828  Sterimol/B3: 3.46959
  Sterimol/B4: 6.06468  Sterimol/L: 22.035 
 
 Surface and Volume Properties
  Accessible surface: 647.695  Positive charged surface: 479.16  Negative charged surface: 168.535  Volume: 332.625
  Hydrophobic surface: 536.682  Hydrophilic surface: 111.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00919902
CHEMDIV-ZINC03907901