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CHEMBLOCK-ZINC02204018

 MMsINC code: MMs00530510
Type: Neutral
Formula: C26H29N2+
SMILES:   [nH+]1c2c(n(Cc3ccc(cc3)C(C)C)c1-c1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C26H28N2/c1-18(2)21-11-9-20(10-12-21)17-28-25-8-6-5-7-24(25)27-26(28)23-15-13-22(14-16-23)19(3)4/h5-16,18-19H,17H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.532 g/mol  logS: -9.13648  SlogP: 6.6839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154998  Sterimol/B1: 2.44832  Sterimol/B2: 3.67834  Sterimol/B3: 4.15981
  Sterimol/B4: 11.1018  Sterimol/L: 15.9963 
 
 Surface and Volume Properties
  Accessible surface: 667.307  Positive charged surface: 455.761  Negative charged surface: 211.546  Volume: 405.25
  Hydrophobic surface: 550.877  Hydrophilic surface: 116.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00530511
CHEMBLOCK-ZINC02204018