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ASINEX-ZINC00662940

 MMsINC code: MMs00146745
Type: Neutral
Formula: C24H27N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N1CCCCC1)N(C)C(=O)NC2=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H27N5O4/c1-27-21-20(22(31)26-24(27)32)29(23(25-21)28-12-5-2-6-13-28)14-17(30)15-33-19-11-7-9-16-8-3-4-10-18(16)19/h3-4,7-11,17,30H,2,5-6,12-15H2,1H3,(H,26,31,32)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.511 g/mol  logS: -5.59768  SlogP: 3.0325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122968  Sterimol/B1: 4.00384  Sterimol/B2: 4.31203  Sterimol/B3: 6.01989
  Sterimol/B4: 8.91231  Sterimol/L: 18.4139 
 
 Surface and Volume Properties
  Accessible surface: 725.055  Positive charged surface: 495.113  Negative charged surface: 217.468  Volume: 418.625
  Hydrophobic surface: 562.9  Hydrophilic surface: 162.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.