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PUBCHEM-ZINC02583773

 MMsINC code: MMs02904458
Type: Neutral
Formula: C17H26N2O
SMILES:   O(C)c1cc2c([nH]cc2CCN(C(C)C)C(C)C)cc1
InChI:   InChI=1/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.96692  SlogP: 3.83777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898691  Sterimol/B1: 3.25409  Sterimol/B2: 4.5696  Sterimol/B3: 4.87006
  Sterimol/B4: 5.5156  Sterimol/L: 14.5153 
 
 Surface and Volume Properties
  Accessible surface: 538.965  Positive charged surface: 379.06  Negative charged surface: 155.253  Volume: 297.75
  Hydrophobic surface: 414.143  Hydrophilic surface: 124.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02904459
PUBCHEM-ZINC02583773