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NIH-ZINC04967266

 MMsINC code: MMs02536316
Type: Tautomer
Formula: C20H21N5
SMILES:   n1c(cc(nc1N1CCN(CC1)c1ncccc1)C)-c1ccccc1
InChI:   InChI=1/C20H21N5/c1-16-15-18(17-7-3-2-4-8-17)23-20(22-16)25-13-11-24(12-14-25)19-9-5-6-10-21-19/h2-10,15H,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.423 g/mol  logS: -4.44917  SlogP: 3.17362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294786  Sterimol/B1: 1.98495  Sterimol/B2: 2.83902  Sterimol/B3: 3.68233
  Sterimol/B4: 9.58388  Sterimol/L: 18.6028 
 
 Surface and Volume Properties
  Accessible surface: 609.465  Positive charged surface: 417.719  Negative charged surface: 186.154  Volume: 334.25
  Hydrophobic surface: 555.636  Hydrophilic surface: 53.829
 
 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:


MMs02536315
NIH-ZINC04967266