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IBS-ZINC01006278

 MMsINC code: MMs01760170
Type: Tautomer
Formula: C21H20N2
SMILES:   n1c2c(n(Cc3c4c(ccc3)cccc4)c1CCC)cccc2
InChI:   InChI=1/C21H20N2/c1-2-8-21-22-19-13-5-6-14-20(19)23(21)15-17-11-7-10-16-9-3-4-12-18(16)17/h3-7,9-14H,2,8,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.405 g/mol  logS: -6.05365  SlogP: 5.45667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136341  Sterimol/B1: 2.81033  Sterimol/B2: 4.25608  Sterimol/B3: 5.20288
  Sterimol/B4: 6.95088  Sterimol/L: 12.5565 
 
 Surface and Volume Properties
  Accessible surface: 519.158  Positive charged surface: 307.439  Negative charged surface: 203.335  Volume: 311.75
  Hydrophobic surface: 465.808  Hydrophilic surface: 53.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01760169
IBS-ZINC01006278