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PUBCHEM-ZINC00277009

 MMsINC code: MMs02649064
Type: Neutral
Formula: C17H26N2O
SMILES:   O(C)c1cc(N2CCN(CC2)C2CC(CC2)C)ccc1
InChI:   InChI=1/C17H26N2O/c1-14-6-7-16(12-14)19-10-8-18(9-11-19)15-4-3-5-17(13-15)20-2/h3-5,13-14,16H,6-12H2,1-2H3/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.88054  SlogP: 3.0058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318913  Sterimol/B1: 3.05702  Sterimol/B2: 3.37113  Sterimol/B3: 3.50346
  Sterimol/B4: 4.74532  Sterimol/L: 17.9764 
 
 Surface and Volume Properties
  Accessible surface: 536.554  Positive charged surface: 433.168  Negative charged surface: 103.387  Volume: 292.5
  Hydrophobic surface: 492.066  Hydrophilic surface: 44.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02649065
PUBCHEM-ZINC00277009