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PUBCHEM-ZINC04710947

 MMsINC code: MMs03161952
Type: Ionized
Formula: C18H30N+
SMILES:   [NH2+](C(C)(C)C)C/C(=C/c1ccccc1)/CCCCC
InChI:   InChI=1/C18H29N/c1-5-6-8-13-17(15-19-18(2,3)4)14-16-11-9-7-10-12-16/h7,9-12,14,19H,5-6,8,13,15H2,1-4H3/p+1/b17-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.445 g/mol  logS: -4.66627  SlogP: 4.0122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129887  Sterimol/B1: 3.70536  Sterimol/B2: 4.01418  Sterimol/B3: 4.40815
  Sterimol/B4: 6.01657  Sterimol/L: 15.6812 
 
 Surface and Volume Properties
  Accessible surface: 570.948  Positive charged surface: 417.25  Negative charged surface: 153.698  Volume: 314.25
  Hydrophobic surface: 491.901  Hydrophilic surface: 79.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03161951
PUBCHEM-ZINC04710947