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TOSLAB-ZINC04477977

 MMsINC code: MMs03948806
Type: Neutral
Formula: C21H29N7O
SMILES:   Oc1ccccc1/C(=N\Nc1nc(nc(n1)N1CCCCC1)N1CCCCC1)/C
InChI:   InChI=1/C21H29N7O/c1-16(17-10-4-5-11-18(17)29)25-26-19-22-20(27-12-6-2-7-13-27)24-21(23-19)28-14-8-3-9-15-28/h4-5,10-11,29H,2-3,6-9,12-15H2,1H3,(H,22,23,24,26)/b25-16+

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Potential Energy
Epot(MMFF94)=91.3791 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: 0.0299371  Sterimol/B1: 2.03418  Sterimol/B2: 2.84291  Sterimol/B3: 3.32776
  Sterimol/B4: 11.3722  Sterimol/L: 18.2979 
 
 Surface and Volume Properties
  Accessible surface: 685.159  Positive charged surface: 521.775  Negative charged surface: 163.384  Volume: 389.25
  Hydrophobic surface: 580.483  Hydrophilic surface: 104.676
 
 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.