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CHEMBRIDGE-ZINC02306452

 MMsINC code: MMs00706750
Type: Tautomer
Formula: C22H22N2
SMILES:   n1c2c(n(CCCC)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C22H22N2/c1-2-3-15-24-21-14-7-6-13-20(21)23-22(24)16-18-11-8-10-17-9-4-5-12-19(17)18/h4-14H,2-3,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.432 g/mol  logS: -6.25542  SlogP: 5.84677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153995  Sterimol/B1: 2.40831  Sterimol/B2: 2.47016  Sterimol/B3: 5.04046
  Sterimol/B4: 10.4592  Sterimol/L: 13.455 
 
 Surface and Volume Properties
  Accessible surface: 561.517  Positive charged surface: 336.255  Negative charged surface: 216.145  Volume: 333.125
  Hydrophobic surface: 523.64  Hydrophilic surface: 37.877
 
 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:


MMs00706749
CHEMBRIDGE-ZINC02306452