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CHEMDIV-ZINC02974717

 MMsINC code: MMs00900233
Type: Neutral
Formula: C24H24N4
SMILES:   n1cnc2n(cc(c2c1NC1CCCC1)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C24H24N4/c1-17-8-7-13-20(14-17)28-15-21(18-9-3-2-4-10-18)22-23(25-16-26-24(22)28)27-19-11-5-6-12-19/h2-4,7-10,13-16,19H,5-6,11-12H2,1H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -7.49651  SlogP: 5.75042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676401  Sterimol/B1: 2.53318  Sterimol/B2: 4.70771  Sterimol/B3: 5.36936
  Sterimol/B4: 6.65007  Sterimol/L: 17.3012 
 
 Surface and Volume Properties
  Accessible surface: 647.861  Positive charged surface: 425.122  Negative charged surface: 218.183  Volume: 378.75
  Hydrophobic surface: 589.886  Hydrophilic surface: 57.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.