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PUBCHEM-ZINC06364010

 MMsINC code: MMs03688157
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9323 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: 0.0851989  Sterimol/B1: 3.52887  Sterimol/B2: 4.19697  Sterimol/B3: 4.27562
  Sterimol/B4: 8.49343  Sterimol/L: 18.2994 
 
 Surface and Volume Properties
  Accessible surface: 675.113  Positive charged surface: 407.444  Negative charged surface: 267.668  Volume: 398.75
  Hydrophobic surface: 520.359  Hydrophilic surface: 154.754
 
 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.