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PUBCHEM-ZINC03738054

 MMsINC code: MMs03065078
Type: Ionized
Formula: C24H23N2O+
SMILES:   O(c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C)c1ccccc1
InChI:   InChI=1/C24H22N2O/c1-16-7-12-22-21(15-16)20-13-14-25-23(24(20)26-22)17-8-10-19(11-9-17)27-18-5-3-2-4-6-18/h2-12,15,23,25-26H,13-14H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.461 g/mol  logS: -5.75221  SlogP: 4.57299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448732  Sterimol/B1: 3.15027  Sterimol/B2: 3.75829  Sterimol/B3: 3.88788
  Sterimol/B4: 8.16144  Sterimol/L: 19.1001 
 
 Surface and Volume Properties
  Accessible surface: 650.94  Positive charged surface: 422.839  Negative charged surface: 222.548  Volume: 367.75
  Hydrophobic surface: 594.331  Hydrophilic surface: 56.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 0
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Parent related molecule:


MMs03065077
PUBCHEM-ZINC03738054