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PUBCHEM-ZINC06554097

 MMsINC code: MMs03792979
Type: Neutral
Formula: C22H26N6O3
SMILES:   O=C1NC2=CC=C(NC2=N1)NC(=O)CCC(=O)N1CCN(CC1)CCc1ccccc1
InChI:   InChI=1/C22H26N6O3/c29-19(24-18-7-6-17-21(25-18)26-22(31)23-17)8-9-20(30)28-14-12-27(13-15-28)11-10-16-4-2-1-3-5-16/h1-7H,8-15H2,(H3,23,24,25,26,29,31)

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Potential Energy
Epot(MMFF94)=75.0037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.489 g/mol  logS: -3.46188  SlogP: 0.71987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220242  Sterimol/B1: 2.46241  Sterimol/B2: 3.97367  Sterimol/B3: 4.4289
  Sterimol/B4: 7.80812  Sterimol/L: 22.4112 
 
 Surface and Volume Properties
  Accessible surface: 734.211  Positive charged surface: 492.306  Negative charged surface: 241.906  Volume: 399.375
  Hydrophobic surface: 510.366  Hydrophilic surface: 223.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03792980
PUBCHEM-ZINC06554097