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PEAKDALE-ZINC01498835

 MMsINC code: MMs02611057
Type: Neutral
Formula: C17H21N3O2
SMILES:   O1C(CN(CC1C)c1ncc(cn1)-c1ccc(OC)cc1)C
InChI:   InChI=1/C17H21N3O2/c1-12-10-20(11-13(2)22-12)17-18-8-15(9-19-17)14-4-6-16(21-3)7-5-14/h4-9,12-13H,10-11H2,1-3H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -4.23955  SlogP: 2.7658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216976  Sterimol/B1: 2.33238  Sterimol/B2: 3.00164  Sterimol/B3: 3.37632
  Sterimol/B4: 7.17772  Sterimol/L: 18.348 
 
 Surface and Volume Properties
  Accessible surface: 569.483  Positive charged surface: 421.9  Negative charged surface: 136.521  Volume: 298.5
  Hydrophobic surface: 477.564  Hydrophilic surface: 91.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.