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PUBCHEM-ZINC04146793

 MMsINC code: MMs03093963
Type: Neutral
Formula: C15H26N2O
SMILES:   O(CCN(C)C)c1ccc(cc1)CC(N(C)C)C
InChI:   InChI=1/C15H26N2O/c1-13(17(4)5)12-14-6-8-15(9-7-14)18-11-10-16(2)3/h6-9,13H,10-12H2,1-5H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.386 g/mol  logS: -1.59328  SlogP: 2.11957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506699  Sterimol/B1: 2.00442  Sterimol/B2: 3.07908  Sterimol/B3: 3.72539
  Sterimol/B4: 5.34815  Sterimol/L: 17.2313 
 
 Surface and Volume Properties
  Accessible surface: 542.151  Positive charged surface: 458.252  Negative charged surface: 83.899  Volume: 282.375
  Hydrophobic surface: 514.592  Hydrophilic surface: 27.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03093964
PUBCHEM-ZINC04146793