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CHEMDIV-ZINC00110581

 MMsINC code: MMs00833372
Type: Tautomer
Formula: C20H24N4
SMILES:   n1c2c(n(C)c1CN1CCN(CC1)c1cc(ccc1)C)cccc2
InChI:   InChI=1/C20H24N4/c1-16-6-5-7-17(14-16)24-12-10-23(11-13-24)15-20-21-18-8-3-4-9-19(18)22(20)2/h3-9,14H,10-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -3.74637  SlogP: 3.82952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100203  Sterimol/B1: 2.22885  Sterimol/B2: 4.08633  Sterimol/B3: 4.4982
  Sterimol/B4: 7.66773  Sterimol/L: 16.7488 
 
 Surface and Volume Properties
  Accessible surface: 592.099  Positive charged surface: 407.289  Negative charged surface: 184.81  Volume: 333
  Hydrophobic surface: 547.285  Hydrophilic surface: 44.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00833371
CHEMDIV-ZINC00110581