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CHEMBRIDGE-ZINC04700938

 MMsINC code: MMs00777950
Type: Tautomer
Formula: C21H22N4
SMILES:   n1c(nc2c(cccc2)c1N1CCN(CC1)C)\C=C\c1ccccc1
InChI:   InChI=1/C21H22N4/c1-24-13-15-25(16-14-24)21-18-9-5-6-10-19(18)22-20(23-21)12-11-17-7-3-2-4-8-17/h2-12H,13-16H2,1H3/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.435 g/mol  logS: -4.49892  SlogP: 3.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038776  Sterimol/B1: 2.18354  Sterimol/B2: 3.57678  Sterimol/B3: 3.58076
  Sterimol/B4: 10.368  Sterimol/L: 17.3314 
 
 Surface and Volume Properties
  Accessible surface: 627.452  Positive charged surface: 428.889  Negative charged surface: 194.563  Volume: 341.5
  Hydrophobic surface: 588.193  Hydrophilic surface: 39.259
 
 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:


MMs00777949
CHEMBRIDGE-ZINC04700938