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IBS-ZINC05557429

 MMsINC code: MMs01955836
Type: Neutral
Formula: C22H33N5O
SMILES:   O(C)c1c2c3ncnc(NCCCN(CCCC)CCCC)c3[nH]c2ccc1
InChI:   InChI=1/C22H33N5O/c1-4-6-13-27(14-7-5-2)15-9-12-23-22-21-20(24-16-25-22)19-17(26-21)10-8-11-18(19)28-3/h8,10-11,16,26H,4-7,9,12-15H2,1-3H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.54 g/mol  logS: -4.73928  SlogP: 4.8239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371083  Sterimol/B1: 2.09762  Sterimol/B2: 2.50018  Sterimol/B3: 5.19516
  Sterimol/B4: 10.7301  Sterimol/L: 19.8945 
 
 Surface and Volume Properties
  Accessible surface: 757.441  Positive charged surface: 592.305  Negative charged surface: 159.115  Volume: 405.375
  Hydrophobic surface: 602.208  Hydrophilic surface: 155.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs01955837
IBS-ZINC05557429