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PUBCHEM-ZINC06021769

 MMsINC code: MMs03496990
Type: Neutral
Formula: C21H29N7O
SMILES:   Oc1ccc(cc1)/C(=N/Nc1nc(nc(n1)N1CCCCC1)N1CCCCC1)/C
InChI:   InChI=1/C21H29N7O/c1-16(17-8-10-18(29)11-9-17)25-26-19-22-20(27-12-4-2-5-13-27)24-21(23-19)28-14-6-3-7-15-28/h8-11,29H,2-7,12-15H2,1H3,(H,22,23,24,26)/b25-16-

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Potential Energy
Epot(MMFF94)=89.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.511 g/mol  logS: -5.18478  SlogP: 3.3939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536721  Sterimol/B1: 3.00762  Sterimol/B2: 3.12231  Sterimol/B3: 3.49469
  Sterimol/B4: 11.6524  Sterimol/L: 16.0998 
 
 Surface and Volume Properties
  Accessible surface: 704.387  Positive charged surface: 535.049  Negative charged surface: 169.338  Volume: 391.25
  Hydrophobic surface: 571.601  Hydrophilic surface: 132.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.