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CHEMDIV-ZINC00137417

 MMsINC code: MMs00834414
Type: Tautomer
Formula: C22H26N4
SMILES:   n1nc(N2CCN(CC2)CC)c2c(cccc2)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H26N4/c1-4-25-11-13-26(14-12-25)22-20-8-6-5-7-19(20)21(23-24-22)18-10-9-16(2)17(3)15-18/h5-10,15H,4,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -5.95307  SlogP: 4.05554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046779  Sterimol/B1: 2.76988  Sterimol/B2: 3.18004  Sterimol/B3: 4.48141
  Sterimol/B4: 7.89224  Sterimol/L: 19.002 
 
 Surface and Volume Properties
  Accessible surface: 631.593  Positive charged surface: 425.487  Negative charged surface: 194.729  Volume: 360.5
  Hydrophobic surface: 566.291  Hydrophilic surface: 65.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00834413
CHEMDIV-ZINC00137417