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PUBCHEM-ZINC03736306

 MMsINC code: MMs03063798
Type: Ionized
Formula: C21H25N2O2+
SMILES:   O(C)c1cc(ccc1OC)C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C21H24N2O2/c1-12-9-13(2)19-15-7-8-22-20(21(15)23-16(19)10-12)14-5-6-17(24-3)18(11-14)25-4/h5-6,9-11,20,22-23H,7-8H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -4.54418  SlogP: 3.10631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109472  Sterimol/B1: 2.07558  Sterimol/B2: 3.86525  Sterimol/B3: 4.91018
  Sterimol/B4: 9.7074  Sterimol/L: 15.6922 
 
 Surface and Volume Properties
  Accessible surface: 621.77  Positive charged surface: 478.251  Negative charged surface: 138.065  Volume: 347
  Hydrophobic surface: 556.906  Hydrophilic surface: 64.864
 
 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:


MMs03063797
PUBCHEM-ZINC03736306