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NCID-ZINC01664842

 MMsINC code: MMs02301024
Type: Ionized
Formula: C18H24NO+
SMILES:   OC(C([NH2+]CCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-2-3-14-19-17(15-10-6-4-7-11-15)18(20)16-12-8-5-9-13-16/h4-13,17-20H,2-3,14H2,1H3/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.71055  SlogP: 3.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163244  Sterimol/B1: 2.37295  Sterimol/B2: 3.53687  Sterimol/B3: 4.21672
  Sterimol/B4: 10.1891  Sterimol/L: 13.9541 
 
 Surface and Volume Properties
  Accessible surface: 564.981  Positive charged surface: 380.573  Negative charged surface: 184.408  Volume: 299.5
  Hydrophobic surface: 502.798  Hydrophilic surface: 62.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02301023
NCID-ZINC01664842