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PUBCHEM-ZINC01009327

 MMsINC code: MMs02756011
Type: Ionized
Formula: C17H24N+
SMILES:   [NH+](C(C)c1ccc(cc1)C1CCCC1)(CC#C)C
InChI:   InChI=1/C17H23N/c1-4-13-18(3)14(2)15-9-11-17(12-10-15)16-7-5-6-8-16/h1,9-12,14,16H,5-8,13H2,2-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.386 g/mol  logS: -4.91056  SlogP: 2.64861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981857  Sterimol/B1: 2.30483  Sterimol/B2: 2.36731  Sterimol/B3: 5.11772
  Sterimol/B4: 6.47163  Sterimol/L: 15.6834 
 
 Surface and Volume Properties
  Accessible surface: 524.288  Positive charged surface: 365.9  Negative charged surface: 158.387  Volume: 284.5
  Hydrophobic surface: 463.686  Hydrophilic surface: 60.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02756010
PUBCHEM-ZINC01009327