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IBS-ZINC02257708

 MMsINC code: MMs01816869
Type: Neutral
Formula: C23H27N5O2
SMILES:   O1CCCC1CN1C(=Nc2n(c3nc4c(nc3c2C1=O)cccc4)CCCCC)C
InChI:   InChI=1/C23H27N5O2/c1-3-4-7-12-27-21-19(20-22(27)26-18-11-6-5-10-17(18)25-20)23(29)28(15(2)24-21)14-16-9-8-13-30-16/h5-6,10-11,16H,3-4,7-9,12-14H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -5.82005  SlogP: 4.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914054  Sterimol/B1: 2.2458  Sterimol/B2: 3.26231  Sterimol/B3: 5.1101
  Sterimol/B4: 12.9935  Sterimol/L: 16.658 
 
 Surface and Volume Properties
  Accessible surface: 708.362  Positive charged surface: 506.334  Negative charged surface: 202.028  Volume: 395.75
  Hydrophobic surface: 605.121  Hydrophilic surface: 103.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.