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PUBCHEM-ZINC03738233

 MMsINC code: MMs03065208
Type: Ionized
Formula: C21H25N2O+
SMILES:   O(CC(C)C)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C21H24N2O/c1-14(2)13-24-16-9-7-15(8-10-16)20-21-18(11-12-22-20)17-5-3-4-6-19(17)23-21/h3-10,14,20,22-23H,11-13H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.27671  SlogP: 3.50707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640739  Sterimol/B1: 2.6707  Sterimol/B2: 4.1051  Sterimol/B3: 4.94821
  Sterimol/B4: 7.03366  Sterimol/L: 17.542 
 
 Surface and Volume Properties
  Accessible surface: 614.581  Positive charged surface: 436.654  Negative charged surface: 172.388  Volume: 339.75
  Hydrophobic surface: 521.387  Hydrophilic surface: 93.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03065207
PUBCHEM-ZINC03738233