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IFLAB-ZINC04583351

 MMsINC code: MMs02061246
Type: Neutral
Formula: C21H27N5O4
SMILES:   O1CCN(CC1)c1nnc(N2CCN(CC2)C(=O)c2cc(OC)cc(OC)c2)cc1
InChI:   InChI=1/C21H27N5O4/c1-28-17-13-16(14-18(15-17)29-2)21(27)26-7-5-24(6-8-26)19-3-4-20(23-22-19)25-9-11-30-12-10-25/h3-4,13-15H,5-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -2.97246  SlogP: 1.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071033  Sterimol/B1: 2.45971  Sterimol/B2: 2.64014  Sterimol/B3: 6.95386
  Sterimol/B4: 7.46895  Sterimol/L: 19.6861 
 
 Surface and Volume Properties
  Accessible surface: 704.57  Positive charged surface: 561.169  Negative charged surface: 143.4  Volume: 388.5
  Hydrophobic surface: 575.47  Hydrophilic surface: 129.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.