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IBS-ZINC05443534

 MMsINC code: MMs01947406
Type: Neutral
Formula: C23H35N5O
SMILES:   O(CC)c1cc2c3ncnc(NCCCN(CCCC)CCCC)c3[nH]c2cc1
InChI:   InChI=1/C23H35N5O/c1-4-7-13-28(14-8-5-2)15-9-12-24-23-22-21(25-17-26-23)19-16-18(29-6-3)10-11-20(19)27-22/h10-11,16-17,27H,4-9,12-15H2,1-3H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.567 g/mol  logS: -5.06649  SlogP: 5.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318596  Sterimol/B1: 2.178  Sterimol/B2: 2.48814  Sterimol/B3: 5.75896
  Sterimol/B4: 10.6882  Sterimol/L: 22.6202 
 
 Surface and Volume Properties
  Accessible surface: 790.484  Positive charged surface: 600.643  Negative charged surface: 184.631  Volume: 421.375
  Hydrophobic surface: 607.934  Hydrophilic surface: 182.55
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01947407
IBS-ZINC05443534