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PUBCHEM-ZINC03725170

 MMsINC code: MMs03057698
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(C)c1ccc(OC)cc1C(N1CCNCC1)CCCC
InChI:   InChI=1/C17H28N2O2/c1-4-5-6-16(19-11-9-18-10-12-19)15-13-14(20-2)7-8-17(15)21-3/h7-8,13,16,18H,4-6,9-12H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.83229  SlogP: 2.9358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.473566  Sterimol/B1: 2.50033  Sterimol/B2: 3.68171  Sterimol/B3: 7.8328
  Sterimol/B4: 9.36034  Sterimol/L: 12.182 
 
 Surface and Volume Properties
  Accessible surface: 566.606  Positive charged surface: 486.431  Negative charged surface: 80.1748  Volume: 312.5
  Hydrophobic surface: 499.325  Hydrophilic surface: 67.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03057699
PUBCHEM-ZINC03725170