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PUBCHEM-ZINC00277009

 MMsINC code: MMs02649065
Type: Ionized
Formula: C17H27N2O+
SMILES:   O(C)c1cc(N2CC[NH+](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/p+1/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.416 g/mol  logS: -2.85615  SlogP: 1.5887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554463  Sterimol/B1: 2.45255  Sterimol/B2: 3.94607  Sterimol/B3: 4.69033
  Sterimol/B4: 5.14549  Sterimol/L: 17.371 
 
 Surface and Volume Properties
  Accessible surface: 550.514  Positive charged surface: 449.809  Negative charged surface: 100.705  Volume: 299.375
  Hydrophobic surface: 495.857  Hydrophilic surface: 54.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02649064
PUBCHEM-ZINC00277009