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CHEMBLOCK-ZINC00104807

 MMsINC code: MMs00498046
Type: Neutral
Formula: C23H24N3+
SMILES:   [nH+]1c2c(n(C(C)c3ccccc3)c1-c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C23H23N3/c1-17(18-9-5-4-6-10-18)26-22-12-8-7-11-21(22)24-23(26)19-13-15-20(16-14-19)25(2)3/h4-17H,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.466 g/mol  logS: -6.38238  SlogP: 4.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154912  Sterimol/B1: 2.22272  Sterimol/B2: 5.38176  Sterimol/B3: 6.05544
  Sterimol/B4: 6.08173  Sterimol/L: 16.0473 
 
 Surface and Volume Properties
  Accessible surface: 612.526  Positive charged surface: 437.19  Negative charged surface: 175.336  Volume: 365.5
  Hydrophobic surface: 561.774  Hydrophilic surface: 50.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00498047
CHEMBLOCK-ZINC00104807