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PUBCHEM-ZINC03736619

 MMsINC code: MMs03064056
Type: Ionized
Formula: C21H25N2O2+
SMILES:   O(C)c1cc(C)c(cc1C)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C21H24N2O2/c1-12-10-19(25-4)13(2)9-16(12)20-21-15(7-8-22-20)17-11-14(24-3)5-6-18(17)23-21/h5-6,9-11,20,22-23H,7-8H2,1-4H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -4.23073  SlogP: 3.10631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11705  Sterimol/B1: 2.18674  Sterimol/B2: 2.50676  Sterimol/B3: 6.62543
  Sterimol/B4: 7.89099  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 618.847  Positive charged surface: 475.008  Negative charged surface: 137.992  Volume: 347.125
  Hydrophobic surface: 556.704  Hydrophilic surface: 62.143
 
 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:


MMs03064055
PUBCHEM-ZINC03736619