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CHEMBRIDGE-ZINC04987099

 MMsINC code: MMs00820241
Type: Tautomer
Formula: C23H22N4
SMILES:   n1cccnc1N1CCN(CC1)Cc1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C23H22N4/c1-3-8-20-18(6-1)16-19-7-2-4-9-21(19)22(20)17-26-12-14-27(15-13-26)23-24-10-5-11-25-23/h1-11,16H,12-15,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -6.38728  SlogP: 4.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125119  Sterimol/B1: 2.50574  Sterimol/B2: 2.76047  Sterimol/B3: 5.33093
  Sterimol/B4: 9.58177  Sterimol/L: 15.7643 
 
 Surface and Volume Properties
  Accessible surface: 616.245  Positive charged surface: 416.54  Negative charged surface: 181.713  Volume: 356.375
  Hydrophobic surface: 578.278  Hydrophilic surface: 37.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00820240
CHEMBRIDGE-ZINC04987099