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PUBCHEM-ZINC05969629

 MMsINC code: MMs03468147
Type: Ionized
Formula: C21H25N2O+
SMILES:   Oc1ccc(cc1)CC[NH2+]C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C21H24N2O/c1-14-5-10-19-18(13-14)17-3-2-4-20(21(17)23-19)22-12-11-15-6-8-16(24)9-7-15/h5-10,13,20,22-24H,2-4,11-12H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.07256  SlogP: 3.46086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033387  Sterimol/B1: 2.81137  Sterimol/B2: 4.00284  Sterimol/B3: 4.31741
  Sterimol/B4: 5.90606  Sterimol/L: 19.9122 
 
 Surface and Volume Properties
  Accessible surface: 616.611  Positive charged surface: 416.502  Negative charged surface: 194.896  Volume: 338.25
  Hydrophobic surface: 527.878  Hydrophilic surface: 88.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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MMs03468146
PUBCHEM-ZINC05969629