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IBS-ZINC02333374

 MMsINC code: MMs01835117
Type: Neutral
Formula: C24H24N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(Cc2ccc(cc2)C)c1N)cccc3
InChI:   InChI=1/C24H24N4O3/c1-15-8-10-16(11-9-15)13-28-22(25)20(24(29)31-14-17-5-4-12-30-17)21-23(28)27-19-7-3-2-6-18(19)26-21/h2-3,6-11,17H,4-5,12-14,25H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.89712  SlogP: 4.12562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174556  Sterimol/B1: 2.22002  Sterimol/B2: 2.37787  Sterimol/B3: 7.02226
  Sterimol/B4: 12.0951  Sterimol/L: 16.0345 
 
 Surface and Volume Properties
  Accessible surface: 726.408  Positive charged surface: 468.207  Negative charged surface: 258.201  Volume: 402
  Hydrophobic surface: 594.128  Hydrophilic surface: 132.28
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.