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CHEMDIV-ZINC01778681

 MMsINC code: MMs00868124
Type: Ionized
Formula: C21H33N2O+
SMILES:   Oc1c2c(nc(C)c1C[NH+](CCCC)CCCC)c(C)c(cc2)C
InChI:   InChI=1/C21H32N2O/c1-6-8-12-23(13-9-7-2)14-19-17(5)22-20-16(4)15(3)10-11-18(20)21(19)24/h10-11H,6-9,12-14H2,1-5H3,(H,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.508 g/mol  logS: -4.49471  SlogP: 4.11716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118822  Sterimol/B1: 2.37424  Sterimol/B2: 2.55264  Sterimol/B3: 6.21687
  Sterimol/B4: 9.97925  Sterimol/L: 17.086 
 
 Surface and Volume Properties
  Accessible surface: 659.81  Positive charged surface: 479.556  Negative charged surface: 174.268  Volume: 370.625
  Hydrophobic surface: 565.954  Hydrophilic surface: 93.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00868123
CHEMDIV-ZINC01778681