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PUBCHEM-ZINC03736579

 MMsINC code: MMs03064026
Type: Ionized
Formula: C20H23N2O2+
SMILES:   O(C)c1ccc(cc1C)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C20H22N2O2/c1-12-10-13(4-7-18(12)24-3)19-20-15(8-9-21-19)16-11-14(23-2)5-6-17(16)22-20/h4-7,10-11,19,21-22H,8-9H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.416 g/mol  logS: -3.75681  SlogP: 2.79789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911475  Sterimol/B1: 2.31263  Sterimol/B2: 4.72499  Sterimol/B3: 5.7964
  Sterimol/B4: 5.99177  Sterimol/L: 17.3467 
 
 Surface and Volume Properties
  Accessible surface: 599.464  Positive charged surface: 465.66  Negative charged surface: 128.421  Volume: 328.75
  Hydrophobic surface: 533.921  Hydrophilic surface: 65.543
 
 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:


MMs03064025
PUBCHEM-ZINC03736579