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PUBCHEM-ZINC00238155

 MMsINC code: MMs02643828
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(C(=O)C1CCCN(C1)Cc1ccc(N(C)C)cc1)CC
InChI:   InChI=1/C17H26N2O2/c1-4-21-17(20)15-6-5-11-19(13-15)12-14-7-9-16(10-8-14)18(2)3/h7-10,15H,4-6,11-13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.22798  SlogP: 2.7941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588525  Sterimol/B1: 2.38666  Sterimol/B2: 3.59025  Sterimol/B3: 4.48236
  Sterimol/B4: 5.07378  Sterimol/L: 18.9873 
 
 Surface and Volume Properties
  Accessible surface: 581.828  Positive charged surface: 464.664  Negative charged surface: 117.164  Volume: 309.375
  Hydrophobic surface: 519.479  Hydrophilic surface: 62.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02643829
PUBCHEM-ZINC00238155