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CHEMDIV-ZINC06872299

 MMsINC code: MMs01050077
Type: Neutral
Formula: C18H23N3O4
SMILES:   o1nc(cc1C(=O)NCCCN1CCOCC1)-c1cc(OC)ccc1
InChI:   InChI=1/C18H23N3O4/c1-23-15-5-2-4-14(12-15)16-13-17(25-20-16)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)=81.7104 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: 0.0124758  Sterimol/B1: 2.4476  Sterimol/B2: 2.80734  Sterimol/B3: 3.53463
  Sterimol/B4: 6.07985  Sterimol/L: 22.0262 
 
 Surface and Volume Properties
  Accessible surface: 645.19  Positive charged surface: 479.226  Negative charged surface: 165.964  Volume: 332.25
  Hydrophobic surface: 537.831  Hydrophilic surface: 107.359
 
 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


MMs01050078
CHEMDIV-ZINC06872299