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NCID-ZINC01590198

 MMsINC code: MMs02245221
Type: Neutral
Formula: C17H20N2O3
SMILES:   OC(=O)c1c2c(cccc2C(=O)NCCCN(C)C)ccc1
InChI:   InChI=1/C17H20N2O3/c1-19(2)11-5-10-18-16(20)13-8-3-6-12-7-4-9-14(15(12)13)17(21)22/h3-4,6-9H,5,10-11H2,1-2H3,(H,18,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.47795  SlogP: 2.2195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439015  Sterimol/B1: 2.50632  Sterimol/B2: 3.97279  Sterimol/B3: 4.23493
  Sterimol/B4: 6.07724  Sterimol/L: 16.3805 
 
 Surface and Volume Properties
  Accessible surface: 546.345  Positive charged surface: 385.691  Negative charged surface: 150.003  Volume: 290.875
  Hydrophobic surface: 451.692  Hydrophilic surface: 94.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.