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CHEMDIV-ZINC00142972

 MMsINC code: MMs00834612
Type: Tautomer
Formula: C21H24N4
SMILES:   n1nc(N2CCN(CC2)C)c2c(cccc2)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C21H24N4/c1-15-8-9-17(14-16(15)2)20-18-6-4-5-7-19(18)21(23-22-20)25-12-10-24(3)11-13-25/h4-9,14H,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -5.62586  SlogP: 3.66544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522419  Sterimol/B1: 2.97871  Sterimol/B2: 3.37943  Sterimol/B3: 3.93469
  Sterimol/B4: 7.22829  Sterimol/L: 17.823 
 
 Surface and Volume Properties
  Accessible surface: 607.258  Positive charged surface: 413.921  Negative charged surface: 179.842  Volume: 342.375
  Hydrophobic surface: 560.848  Hydrophilic surface: 46.41
 
 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:


MMs00834611
CHEMDIV-ZINC00142972