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NCID-ZINC01664840

 MMsINC code: MMs02301020
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)=55.8143 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: 0.115356  Sterimol/B1: 3.59996  Sterimol/B2: 3.68644  Sterimol/B3: 3.84661
  Sterimol/B4: 6.72566  Sterimol/L: 16.3844 
 
 Surface and Volume Properties
  Accessible surface: 557.822  Positive charged surface: 388.227  Negative charged surface: 169.594  Volume: 303.875
  Hydrophobic surface: 486.004  Hydrophilic surface: 71.818
 
 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:


MMs02301019
NCID-ZINC01664840