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PUBCHEM-ZINC03737539

 MMsINC code: MMs03064706
Type: Ionized
Formula: C20H23N2O2+
SMILES:   O(C)c1cc(cc(c1)C)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C20H22N2O2/c1-12-8-13(10-15(9-12)24-3)19-20-16(6-7-21-19)17-11-14(23-2)4-5-18(17)22-20/h4-5,8-11,19,21-22H,6-7H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.416 g/mol  logS: -4.07026  SlogP: 2.79789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124178  Sterimol/B1: 2.29868  Sterimol/B2: 4.94339  Sterimol/B3: 5.91713
  Sterimol/B4: 6.58589  Sterimol/L: 17.1872 
 
 Surface and Volume Properties
  Accessible surface: 599.478  Positive charged surface: 464.066  Negative charged surface: 129.736  Volume: 329.875
  Hydrophobic surface: 527.516  Hydrophilic surface: 71.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03064705
PUBCHEM-ZINC03737539