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PUBCHEM-ZINC05680001

 MMsINC code: MMs03345454
Type: Neutral
Formula: C21H24N4
SMILES:   n1c(nc2c(cccc2)c1N1CCc2c(C1)cccc2)CCN(C)C
InChI:   InChI=1/C21H24N4/c1-24(2)13-12-20-22-19-10-6-5-9-18(19)21(23-20)25-14-11-16-7-3-4-8-17(16)15-25/h3-10H,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -4.0896  SlogP: 3.56294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105774  Sterimol/B1: 3.35722  Sterimol/B2: 3.52253  Sterimol/B3: 4.85938
  Sterimol/B4: 8.77602  Sterimol/L: 16.4159 
 
 Surface and Volume Properties
  Accessible surface: 626.771  Positive charged surface: 453.643  Negative charged surface: 169.248  Volume: 343.625
  Hydrophobic surface: 592.76  Hydrophilic surface: 34.011
 
 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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Ions/Tautomers related molecules


MMs03345455
PUBCHEM-ZINC05680001