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ENAMINE-ZINC03253060

 MMsINC code: MMs01331851
Type: Tautomer
Formula: C22H19N3
SMILES:   n12c(nc3c1cccc3)-c1c(NC2c2ccc(cc2C)C)cccc1
InChI:   InChI=1/C22H19N3/c1-14-11-12-16(15(2)13-14)21-23-18-8-4-3-7-17(18)22-24-19-9-5-6-10-20(19)25(21)22/h3-13,21,23H,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.415 g/mol  logS: -6.92602  SlogP: 5.38804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322075  Sterimol/B1: 2.33312  Sterimol/B2: 3.35808  Sterimol/B3: 6.53364
  Sterimol/B4: 9.15923  Sterimol/L: 12.9694 
 
 Surface and Volume Properties
  Accessible surface: 566.187  Positive charged surface: 329.411  Negative charged surface: 236.776  Volume: 328.125
  Hydrophobic surface: 530.805  Hydrophilic surface: 35.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Parent related molecule:


MMs01331850
ENAMINE-ZINC03253060