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IBS-ZINC02383997

 MMsINC code: MMs01848314
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(CC)c1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC
InChI:   InChI=1/C23H24N4O2/c1-4-12-27-22-19(14-17-13-15(3)6-11-20(17)24-22)21(26-27)25-23(28)16-7-9-18(10-8-16)29-5-2/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -7.04895  SlogP: 5.22032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133351  Sterimol/B1: 2.25684  Sterimol/B2: 2.47028  Sterimol/B3: 3.29094
  Sterimol/B4: 12.3506  Sterimol/L: 19.0711 
 
 Surface and Volume Properties
  Accessible surface: 712.222  Positive charged surface: 457.186  Negative charged surface: 244.669  Volume: 382.375
  Hydrophobic surface: 587.628  Hydrophilic surface: 124.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.