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PUBCHEM-ZINC06626731

 MMsINC code: MMs03828678
Type: Neutral
Formula: C18H21N3O4
SMILES:   o1cccc1CN1CCCN(CC1)C(=O)c1ncc(cc1)C(OC)=O
InChI:   InChI=1/C18H21N3O4/c1-24-18(23)14-5-6-16(19-12-14)17(22)21-8-3-7-20(9-10-21)13-15-4-2-11-25-15/h2,4-6,11-12H,3,7-10,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.4695  SlogP: 2.0757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658025  Sterimol/B1: 3.46375  Sterimol/B2: 3.62622  Sterimol/B3: 4.50385
  Sterimol/B4: 7.90338  Sterimol/L: 14.2326 
 
 Surface and Volume Properties
  Accessible surface: 588.505  Positive charged surface: 415.111  Negative charged surface: 173.394  Volume: 328.375
  Hydrophobic surface: 497.589  Hydrophilic surface: 90.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03828679
PUBCHEM-ZINC06626731