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PUBCHEM-ZINC01851795

 MMsINC code: MMs02826042
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2186 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: 0.353659  Sterimol/B1: 2.45639  Sterimol/B2: 2.87811  Sterimol/B3: 6.43669
  Sterimol/B4: 9.26817  Sterimol/L: 12.3856 
 
 Surface and Volume Properties
  Accessible surface: 568.441  Positive charged surface: 387.897  Negative charged surface: 180.545  Volume: 315.875
  Hydrophobic surface: 474.647  Hydrophilic surface: 93.794
 
 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:


MMs02826041
PUBCHEM-ZINC01851795