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PUBCHEM-ZINC06364146

 MMsINC code: MMs03688274
Type: Neutral
Formula: C17H27N3O2
SMILES:   Oc1ccc(cc1)CC(NC(=O)CN1CCN(CC1)C)(C)C
InChI:   InChI=1/C17H27N3O2/c1-17(2,12-14-4-6-15(21)7-5-14)18-16(22)13-20-10-8-19(3)9-11-20/h4-7,21H,8-13H2,1-3H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -1.82957  SlogP: 1.07687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542821  Sterimol/B1: 2.24231  Sterimol/B2: 3.4019  Sterimol/B3: 4.41719
  Sterimol/B4: 4.80794  Sterimol/L: 18.9954 
 
 Surface and Volume Properties
  Accessible surface: 570.718  Positive charged surface: 448.053  Negative charged surface: 122.666  Volume: 317.5
  Hydrophobic surface: 460.506  Hydrophilic surface: 110.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03688275
PUBCHEM-ZINC06364146