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ALFAAESAR-ZINC05240081

 MMsINC code: MMs00025793
Type: Ionized
Formula: C18H31N2+
SMILES:   [NH+]1(CCCCC1)CC(NCC(C)(C)C)c1ccccc1
InChI:   InChI=1/C18H30N2/c1-18(2,3)15-19-17(16-10-6-4-7-11-16)14-20-12-8-5-9-13-20/h4,6-7,10-11,17,19H,5,8-9,12-15H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.46 g/mol  logS: -2.68555  SlogP: 2.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209346  Sterimol/B1: 3.62596  Sterimol/B2: 3.64798  Sterimol/B3: 3.94088
  Sterimol/B4: 7.34857  Sterimol/L: 14.2714 
 
 Surface and Volume Properties
  Accessible surface: 549.934  Positive charged surface: 411.46  Negative charged surface: 138.474  Volume: 322.5
  Hydrophobic surface: 492.01  Hydrophilic surface: 57.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00025791
ALFAAESAR-ZINC05240081