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CHEMDIV-ZINC03907811

 MMsINC code: MMs00919865
Type: Neutral
Formula: C18H23N3O4
SMILES:   o1nc(cc1-c1ccc(OC)cc1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C18H23N3O4/c1-23-15-5-3-14(4-6-15)17-13-16(20-25-17)18(22)19-7-2-8-21-9-11-24-12-10-21/h3-6,13H,2,7-12H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9704 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: 0.0114852  Sterimol/B1: 3.08881  Sterimol/B2: 3.25085  Sterimol/B3: 3.37028
  Sterimol/B4: 4.74088  Sterimol/L: 23.1203 
 
 Surface and Volume Properties
  Accessible surface: 651.039  Positive charged surface: 477.2  Negative charged surface: 173.839  Volume: 330.125
  Hydrophobic surface: 541.291  Hydrophilic surface: 109.748
 
 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


MMs00919866
CHEMDIV-ZINC03907811