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PUBCHEM-ZINC01842662

 MMsINC code: MMs02822279
Type: Ionized
Formula: C18H24N+
SMILES:   [NH+](CCC(c1ccc(cc1)C)c1ccccc1)(C)C
InChI:   InChI=1/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.397 g/mol  logS: -3.61156  SlogP: 2.66152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157841  Sterimol/B1: 2.60798  Sterimol/B2: 3.79015  Sterimol/B3: 4.06336
  Sterimol/B4: 8.01684  Sterimol/L: 14.5667 
 
 Surface and Volume Properties
  Accessible surface: 548.511  Positive charged surface: 395.397  Negative charged surface: 153.113  Volume: 293.5
  Hydrophobic surface: 493.588  Hydrophilic surface: 54.923
 
 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:


MMs02822278
PUBCHEM-ZINC01842662