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NCID-ZINC01675500

 MMsINC code: MMs02310847
Type: Neutral
Formula: C16H26N2O
SMILES:   OC(CCN(C)C)(C1NCCCC1)c1ccccc1
InChI:   InChI=1/C16H26N2O/c1-18(2)13-11-16(19,14-8-4-3-5-9-14)15-10-6-7-12-17-15/h3-5,8-9,15,17,19H,6-7,10-13H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -1.77665  SlogP: 2.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114633  Sterimol/B1: 2.08835  Sterimol/B2: 3.18319  Sterimol/B3: 3.79257
  Sterimol/B4: 9.38347  Sterimol/L: 13.5962 
 
 Surface and Volume Properties
  Accessible surface: 510.972  Positive charged surface: 405.031  Negative charged surface: 105.941  Volume: 284.5
  Hydrophobic surface: 472.553  Hydrophilic surface: 38.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02310848
NCID-ZINC01675500