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PUBCHEM-ZINC05721093

 MMsINC code: MMs03358740
Type: Neutral
Formula: C20H24N4
SMILES:   n1c(nc2c(cccc2)c1NC(C)c1ccccc1)CCN(C)C
InChI:   InChI=1/C20H24N4/c1-15(16-9-5-4-6-10-16)21-20-17-11-7-8-12-18(17)22-19(23-20)13-14-24(2)3/h4-12,15H,13-14H2,1-3H3,(H,21,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -4.10199  SlogP: 4.00247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859344  Sterimol/B1: 1.969  Sterimol/B2: 4.4179  Sterimol/B3: 5.74097
  Sterimol/B4: 8.48157  Sterimol/L: 16.1036 
 
 Surface and Volume Properties
  Accessible surface: 628.89  Positive charged surface: 429.568  Negative charged surface: 193.883  Volume: 338
  Hydrophobic surface: 575.281  Hydrophilic surface: 53.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03358741
PUBCHEM-ZINC05721093