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IBS-ZINC05348032

 MMsINC code: MMs01942833
Type: Neutral
Formula: C23H33N5O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2n(CCCN(C)C)c(C)c(c12)C
InChI:   InChI=1/C23H33N5O2/c1-16-17(2)28(13-7-12-27(3)4)23-21(16)22(25-15-26-23)24-11-10-18-8-9-19(29-5)20(14-18)30-6/h8-9,14-15H,7,10-13H2,1-6H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -4.32008  SlogP: 3.93801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502771  Sterimol/B1: 2.30273  Sterimol/B2: 2.56889  Sterimol/B3: 6.16366
  Sterimol/B4: 7.73994  Sterimol/L: 22.4047 
 
 Surface and Volume Properties
  Accessible surface: 768.792  Positive charged surface: 637.261  Negative charged surface: 125.726  Volume: 425.5
  Hydrophobic surface: 679.444  Hydrophilic surface: 89.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01942834
IBS-ZINC05348032