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ASINEX-ZINC01341345

 MMsINC code: MMs00239997
Type: Tautomer
Formula: C25H29N5
SMILES:   n12nc(cc1N=C(C=C2NCCN(CC)CC)c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C25H29N5/c1-4-29(5-2)15-14-26-24-17-22(20-11-7-6-8-12-20)27-25-18-23(28-30(24)25)21-13-9-10-19(3)16-21/h6-13,16-18,26H,4-5,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.542 g/mol  logS: -6.21425  SlogP: 4.72272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359714  Sterimol/B1: 2.43171  Sterimol/B2: 4.40827  Sterimol/B3: 5.05379
  Sterimol/B4: 11.159  Sterimol/L: 17.8501 
 
 Surface and Volume Properties
  Accessible surface: 749.514  Positive charged surface: 473.259  Negative charged surface: 276.255  Volume: 417.875
  Hydrophobic surface: 658.996  Hydrophilic surface: 90.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00239996
ASINEX-ZINC01341345