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ENAMINE-ZINC03413597

 MMsINC code: MMs01427471
Type: Neutral
Formula: C17H23N2O3+
SMILES:   o1cccc1C([NH+](C)C)CNC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C17H22N2O3/c1-19(2)15(16-5-4-10-22-16)12-18-17(20)11-13-6-8-14(21-3)9-7-13/h4-10,15H,11-12H2,1-3H3,(H,18,20)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.382 g/mol  logS: -3.03583  SlogP: 0.92817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130216  Sterimol/B1: 2.00363  Sterimol/B2: 3.987  Sterimol/B3: 4.53126
  Sterimol/B4: 8.29944  Sterimol/L: 15.3063 
 
 Surface and Volume Properties
  Accessible surface: 588.185  Positive charged surface: 432.212  Negative charged surface: 155.973  Volume: 313.125
  Hydrophobic surface: 495.923  Hydrophilic surface: 92.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01427472
ENAMINE-ZINC03413597