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PUBCHEM-ZINC05840851

 MMsINC code: MMs03410697
Type: Neutral
Formula: C20H24N4
SMILES:   n1c2c(cccc2)c(N(CCN(C)C)CC)cc1-c1cccnc1
InChI:   InChI=1/C20H24N4/c1-4-24(13-12-23(2)3)20-14-19(16-8-7-11-21-15-16)22-18-10-6-5-9-17(18)20/h5-11,14-15H,4,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -3.26297  SlogP: 3.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135971  Sterimol/B1: 2.53122  Sterimol/B2: 5.37714  Sterimol/B3: 5.9947
  Sterimol/B4: 7.49073  Sterimol/L: 15.3737 
 
 Surface and Volume Properties
  Accessible surface: 603.529  Positive charged surface: 444.757  Negative charged surface: 150.255  Volume: 338.125
  Hydrophobic surface: 538.93  Hydrophilic surface: 64.599
 
 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


MMs03410698
PUBCHEM-ZINC05840851