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PUBCHEM-ZINC01999243

 MMsINC code: MMs02841720
Type: Ionized
Formula: C18H23N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c2c3c([nH]c2ccc1)cccc3
InChI:   InChI=1/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -3.76627  SlogP: 2.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269857  Sterimol/B1: 2.30272  Sterimol/B2: 4.11598  Sterimol/B3: 5.56868
  Sterimol/B4: 6.05367  Sterimol/L: 16.7787 
 
 Surface and Volume Properties
  Accessible surface: 574.956  Positive charged surface: 375.91  Negative charged surface: 189.191  Volume: 309.375
  Hydrophobic surface: 466.836  Hydrophilic surface: 108.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02841719
PUBCHEM-ZINC01999243