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NCID-ZINC01717957

 MMsINC code: MMs02343376
Type: Neutral
Formula: C17H28N2O2
SMILES:   OC(C(CCN(C)C)(C(=O)N(C)C)c1ccccc1)CC
InChI:   InChI=1/C17H28N2O2/c1-6-15(20)17(12-13-18(2)3,16(21)19(4)5)14-10-8-7-9-11-14/h7-11,15,20H,6,12-13H2,1-5H3/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -1.66171  SlogP: 1.7352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333433  Sterimol/B1: 2.41825  Sterimol/B2: 2.66275  Sterimol/B3: 6.34634
  Sterimol/B4: 9.58599  Sterimol/L: 13.0894 
 
 Surface and Volume Properties
  Accessible surface: 534.24  Positive charged surface: 419.056  Negative charged surface: 115.184  Volume: 308.25
  Hydrophobic surface: 468.918  Hydrophilic surface: 65.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.