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PUBCHEM-ZINC04345610

 MMsINC code: MMs03115252
Type: Neutral
Formula: C21H26N4O5
SMILES:   o1nc(nc1-c1ccccc1)CC(=O)N1CC(N(CC1)C(=O)CCC(OCC)=O)C
InChI:   InChI=1/C21H26N4O5/c1-3-29-20(28)10-9-18(26)25-12-11-24(14-15(25)2)19(27)13-17-22-21(30-23-17)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=87.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.462 g/mol  logS: -4.32719  SlogP: 1.68167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429916  Sterimol/B1: 2.63666  Sterimol/B2: 4.24239  Sterimol/B3: 4.65916
  Sterimol/B4: 5.82794  Sterimol/L: 24.3345 
 
 Surface and Volume Properties
  Accessible surface: 729.724  Positive charged surface: 479.361  Negative charged surface: 250.363  Volume: 389.125
  Hydrophobic surface: 545.039  Hydrophilic surface: 184.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.