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PUBCHEM-ZINC02136443

 MMsINC code: MMs02875436
Type: Ionized
Formula: C17H22N+
SMILES:   [NH3+]Cc1cc(ccc1)-c1ccc(cc1)CCCC
InChI:   InChI=1/C17H21N/c1-2-3-5-14-8-10-16(11-9-14)17-7-4-6-15(12-17)13-18/h4,6-12H,2-3,5,13,18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.37 g/mol  logS: -5.47137  SlogP: 3.70447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462507  Sterimol/B1: 2.54267  Sterimol/B2: 2.99978  Sterimol/B3: 4.42665
  Sterimol/B4: 5.97944  Sterimol/L: 16.4869 
 
 Surface and Volume Properties
  Accessible surface: 541.203  Positive charged surface: 389.622  Negative charged surface: 147.695  Volume: 275.5
  Hydrophobic surface: 440.697  Hydrophilic surface: 100.506
 
 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:


MMs02875435
PUBCHEM-ZINC02136443