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IFLAB-ZINC02493218

 MMsINC code: MMs01992079
Type: Ionized
Formula: C19H29N2O+
SMILES:   OC(Cn1c2c(cccc2)c(C)c1C)C[NH+]1CCCCC1C
InChI:   InChI=1/C19H28N2O/c1-14-8-6-7-11-20(14)12-17(22)13-21-16(3)15(2)18-9-4-5-10-19(18)21/h4-5,9-10,14,17,22H,6-8,11-13H2,1-3H3/p+1/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.454 g/mol  logS: -2.79497  SlogP: 2.34274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103743  Sterimol/B1: 2.85198  Sterimol/B2: 3.24848  Sterimol/B3: 4.41649
  Sterimol/B4: 7.47381  Sterimol/L: 14.9974 
 
 Surface and Volume Properties
  Accessible surface: 573.166  Positive charged surface: 408.394  Negative charged surface: 159.068  Volume: 329.25
  Hydrophobic surface: 527.802  Hydrophilic surface: 45.364
 
 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:


MMs01992078
IFLAB-ZINC02493218