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IBS-ZINC05349096

 MMsINC code: MMs01943398
Type: Neutral
Formula: C20H27N5O
SMILES:   O(C)c1ccc(-n2c3ncnc(NCCCN(C)C)c3c(C)c2C)cc1
InChI:   InChI=1/C20H27N5O/c1-14-15(2)25(16-7-9-17(26-5)10-8-16)20-18(14)19(22-13-23-20)21-11-6-12-24(3)4/h7-10,13H,6,11-12H2,1-5H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -4.26419  SlogP: 3.40954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286554  Sterimol/B1: 2.45205  Sterimol/B2: 3.14432  Sterimol/B3: 3.82495
  Sterimol/B4: 7.82381  Sterimol/L: 21.8039 
 
 Surface and Volume Properties
  Accessible surface: 669.341  Positive charged surface: 536.373  Negative charged surface: 127.163  Volume: 364.25
  Hydrophobic surface: 587.966  Hydrophilic surface: 81.375
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01943399
IBS-ZINC05349096