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PUBCHEM-ZINC00258771

 MMsINC code: MMs02647040
Type: Neutral
Formula: C16H18N2O2
SMILES:   OC(=O)c1ccccc1NCc1ccc(N(C)C)cc1
InChI:   InChI=1/C16H18N2O2/c1-18(2)13-9-7-12(8-10-13)11-17-15-6-4-3-5-14(15)16(19)20/h3-10,17H,11H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -2.84605  SlogP: 3.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723  Sterimol/B1: 2.54249  Sterimol/B2: 4.68907  Sterimol/B3: 4.72584
  Sterimol/B4: 4.87295  Sterimol/L: 16.2529 
 
 Surface and Volume Properties
  Accessible surface: 528.493  Positive charged surface: 363.914  Negative charged surface: 164.579  Volume: 274.375
  Hydrophobic surface: 431.791  Hydrophilic surface: 96.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02647041
PUBCHEM-ZINC00258771