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NCID-ZINC01565843

 MMsINC code: MMs02227310
Type: Tautomer
Formula: C21H25N3
SMILES:   N(CCC1(Cc2c(N(c3c1cccc3)CC)cccc2)C#N)(C)C
InChI:   InChI=1/C21H25N3/c1-4-24-19-11-7-5-9-17(19)15-21(16-22,13-14-23(2)3)18-10-6-8-12-20(18)24/h5-12H,4,13-15H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.452 g/mol  logS: -3.90841  SlogP: 4.11375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306053  Sterimol/B1: 2.46765  Sterimol/B2: 5.13699  Sterimol/B3: 5.87701
  Sterimol/B4: 8.00139  Sterimol/L: 14.2085 
 
 Surface and Volume Properties
  Accessible surface: 557.545  Positive charged surface: 376.802  Negative charged surface: 180.744  Volume: 339.875
  Hydrophobic surface: 477.739  Hydrophilic surface: 79.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02227309
NCID-ZINC01565843