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PUBCHEM-ZINC01851794

 MMsINC code: MMs02826040
Type: Ionized
Formula: C18H23N2O2+
SMILES:   O(C(C[NH+](CC)CC)c1ccccc1)C(=O)c1ccncc1
InChI:   InChI=1/C18H22N2O2/c1-3-20(4-2)14-17(15-8-6-5-7-9-15)22-18(21)16-10-12-19-13-11-16/h5-13,17H,3-4,14H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.80429  SlogP: 1.9999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282215  Sterimol/B1: 2.50343  Sterimol/B2: 3.78949  Sterimol/B3: 5.53829
  Sterimol/B4: 9.11654  Sterimol/L: 11.8684 
 
 Surface and Volume Properties
  Accessible surface: 572.954  Positive charged surface: 390.341  Negative charged surface: 182.613  Volume: 318
  Hydrophobic surface: 477.25  Hydrophilic surface: 95.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02826039
PUBCHEM-ZINC01851794