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PUBCHEM-ZINC06031993

 MMsINC code: MMs03504668
Type: Neutral
Formula: C17H24N2O2
SMILES:   OCC(C(=O)N1CC2N(C(CC2)C1)C)(C)c1ccccc1
InChI:   InChI=1/C17H24N2O2/c1-17(12-20,13-6-4-3-5-7-13)16(21)19-10-14-8-9-15(11-19)18(14)2/h3-7,14-15,20H,8-12H2,1-2H3/t14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -1.95939  SlogP: 1.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154533  Sterimol/B1: 2.26564  Sterimol/B2: 2.95859  Sterimol/B3: 5.49769
  Sterimol/B4: 5.59517  Sterimol/L: 14.9279 
 
 Surface and Volume Properties
  Accessible surface: 495.932  Positive charged surface: 369.058  Negative charged surface: 126.874  Volume: 289
  Hydrophobic surface: 425.681  Hydrophilic surface: 70.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03504669
PUBCHEM-ZINC06031993