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CHEMDIV-ZINC01447718

 MMsINC code: MMs00865963
Type: Neutral
Formula: C24H24N4O2
SMILES:   O1CCCC1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H24N4O2/c1-29-19-11-9-18(10-12-19)28-15-21(17-6-3-2-4-7-17)22-23(26-16-27-24(22)28)25-14-20-8-5-13-30-20/h2-4,6-7,9-12,15-16,20H,5,8,13-14H2,1H3,(H,25,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -6.81207  SlogP: 4.687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436688  Sterimol/B1: 3.05745  Sterimol/B2: 4.02836  Sterimol/B3: 4.49001
  Sterimol/B4: 7.22498  Sterimol/L: 20.1859 
 
 Surface and Volume Properties
  Accessible surface: 689.524  Positive charged surface: 495.802  Negative charged surface: 189.066  Volume: 392.5
  Hydrophobic surface: 607.206  Hydrophilic surface: 82.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.