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ASINEX-ZINC04635703

 MMsINC code: MMs00356910
Type: Tautomer
Formula: C15H22N4
SMILES:   n12CCN(c1nc1c2cccc1)CCNC(C)(C)C
InChI:   InChI=1/C15H22N4/c1-15(2,3)16-8-9-18-10-11-19-13-7-5-4-6-12(13)17-14(18)19/h4-7,16H,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.369 g/mol  logS: -3.12515  SlogP: 2.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760628  Sterimol/B1: 3.26398  Sterimol/B2: 3.51863  Sterimol/B3: 3.55317
  Sterimol/B4: 7.14497  Sterimol/L: 14.4205 
 
 Surface and Volume Properties
  Accessible surface: 517.746  Positive charged surface: 368.152  Negative charged surface: 149.594  Volume: 271.25
  Hydrophobic surface: 403.161  Hydrophilic surface: 114.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00356909
ASINEX-ZINC04635703