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IFLAB-ZINC00072036

 MMsINC code: MMs01972816
Type: Tautomer
Formula: C22H21N3
SMILES:   [nH]1c2c(cccc2)c(C(Nc2ncccc2)c2ccc(cc2)C)c1C
InChI:   InChI=1/C22H21N3/c1-15-10-12-17(13-11-15)22(25-20-9-5-6-14-23-20)21-16(2)24-19-8-4-3-7-18(19)21/h3-14,22,24H,1-2H3,(H,23,25)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.431 g/mol  logS: -4.84747  SlogP: 5.47674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404523  Sterimol/B1: 2.10814  Sterimol/B2: 4.50929  Sterimol/B3: 5.89588
  Sterimol/B4: 10.2599  Sterimol/L: 14.0178 
 
 Surface and Volume Properties
  Accessible surface: 599.289  Positive charged surface: 358.886  Negative charged surface: 237.154  Volume: 339
  Hydrophobic surface: 541.733  Hydrophilic surface: 57.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01972815
IFLAB-ZINC00072036