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ASINEX-ZINC01341222

 MMsINC code: MMs00239946
Type: Tautomer
Formula: C26H31N5
SMILES:   n12nc(cc1N=C(C=C2NCC(CN(C)C)(C)C)c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C26H31N5/c1-19-11-13-21(14-12-19)23-16-25-28-22(20-9-7-6-8-10-20)15-24(31(25)29-23)27-17-26(2,3)18-30(4)5/h6-16,27H,17-18H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.569 g/mol  logS: -6.16514  SlogP: 4.96872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377717  Sterimol/B1: 3.81626  Sterimol/B2: 4.1264  Sterimol/B3: 4.37217
  Sterimol/B4: 10.515  Sterimol/L: 18.9101 
 
 Surface and Volume Properties
  Accessible surface: 753.088  Positive charged surface: 492.88  Negative charged surface: 260.208  Volume: 433.375
  Hydrophobic surface: 689.932  Hydrophilic surface: 63.156
 
 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:


MMs00239945
ASINEX-ZINC01341222