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PUBCHEM-ZINC03009533

 MMsINC code: MMs02979334
Type: Neutral
Formula: C21H24N4
SMILES:   n1c2c(n(c1)CN1CCN(CC1)C\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C21H24N4/c1-2-7-19(8-3-1)9-6-12-23-13-15-24(16-14-23)18-25-17-22-20-10-4-5-11-21(20)25/h1-11,17H,12-16,18H2/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -3.62243  SlogP: 3.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614122  Sterimol/B1: 2.95283  Sterimol/B2: 3.87066  Sterimol/B3: 4.07535
  Sterimol/B4: 6.78554  Sterimol/L: 19.0918 
 
 Surface and Volume Properties
  Accessible surface: 630.291  Positive charged surface: 420.344  Negative charged surface: 209.947  Volume: 349.5
  Hydrophobic surface: 577.386  Hydrophilic surface: 52.905
 
 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


MMs02979335
PUBCHEM-ZINC03009533