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CHEMDIV-ZINC03643111

 MMsINC code: MMs00913242
Type: Tautomer
Formula: C23H32N4
SMILES:   n1c2c(n(CCCCC)c1NCc1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C23H32N4/c1-4-7-10-17-27-22-12-9-8-11-21(22)25-23(27)24-18-19-13-15-20(16-14-19)26(5-2)6-3/h8-9,11-16H,4-7,10,17-18H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.537 g/mol  logS: -6.00594  SlogP: 6.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808296  Sterimol/B1: 2.18977  Sterimol/B2: 3.98878  Sterimol/B3: 4.95171
  Sterimol/B4: 11.5195  Sterimol/L: 18.199 
 
 Surface and Volume Properties
  Accessible surface: 721.848  Positive charged surface: 508.452  Negative charged surface: 213.396  Volume: 399.25
  Hydrophobic surface: 601.583  Hydrophilic surface: 120.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00913241
CHEMDIV-ZINC03643111