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NCID-ZINC01595271

 MMsINC code: MMs02249600
Type: Ionized
Formula: C22H32NO+
SMILES:   OC(C([NH+](CCCC)CCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H31NO/c1-3-5-17-23(18-6-4-2)21(19-13-9-7-10-14-19)22(24)20-15-11-8-12-16-20/h7-16,21-22,24H,3-6,17-18H2,1-2H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.504 g/mol  logS: -4.8857  SlogP: 4.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14087  Sterimol/B1: 2.43141  Sterimol/B2: 3.39216  Sterimol/B3: 4.48772
  Sterimol/B4: 9.34733  Sterimol/L: 15.3055 
 
 Surface and Volume Properties
  Accessible surface: 636.03  Positive charged surface: 457.162  Negative charged surface: 178.868  Volume: 373.125
  Hydrophobic surface: 556.945  Hydrophilic surface: 79.085
 
 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:


MMs02249599
NCID-ZINC01595271