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ASINEX-ZINC04980196

 MMsINC code: MMs00420911
Type: Tautomer
Formula: C22H31N5
SMILES:   n12nc(cc1N=C(C)C(C)=C2NCC(CN(C)C)(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C22H31N5/c1-15-9-8-10-18(11-15)19-12-20-24-17(3)16(2)21(27(20)25-19)23-13-22(4,5)14-26(6)7/h8-12,23H,13-14H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.525 g/mol  logS: -4.42155  SlogP: 4.33042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063466  Sterimol/B1: 2.21826  Sterimol/B2: 3.32401  Sterimol/B3: 3.90617
  Sterimol/B4: 12.661  Sterimol/L: 15.3973 
 
 Surface and Volume Properties
  Accessible surface: 671.072  Positive charged surface: 458.577  Negative charged surface: 212.496  Volume: 387.375
  Hydrophobic surface: 607.408  Hydrophilic surface: 63.664
 
 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:


MMs00420910
ASINEX-ZINC04980196