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PUBCHEM-ZINC06212670

 MMsINC code: MMs03616805
Type: Neutral
Formula: C24H28N3O2+
SMILES:   o1cccc1C(O)Cn1c2c([n+](Cc3ccc(cc3)C(C)(C)C)c1N)cccc2
InChI:   InChI=1/C24H27N3O2/c1-24(2,3)18-12-10-17(11-13-18)15-26-19-7-4-5-8-20(19)27(23(26)25)16-21(28)22-9-6-14-29-22/h4-14,21,25,28H,15-16H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -6.99524  SlogP: 4.8117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880906  Sterimol/B1: 3.55353  Sterimol/B2: 4.25171  Sterimol/B3: 4.26458
  Sterimol/B4: 8.32778  Sterimol/L: 18.6557 
 
 Surface and Volume Properties
  Accessible surface: 674.138  Positive charged surface: 408.466  Negative charged surface: 265.672  Volume: 399.75
  Hydrophobic surface: 521.742  Hydrophilic surface: 152.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.