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IFLAB-ZINC04583200

 MMsINC code: MMs02061113
Type: Neutral
Formula: C21H27N5O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)N1CCN(CC1)c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C21H27N5O3/c1-28-17-13-16(14-18(15-17)29-2)21(27)26-11-9-25(10-12-26)20-6-5-19(22-23-20)24-7-3-4-8-24/h5-6,13-15H,3-4,7-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=218.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -3.23336  SlogP: 2.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593446  Sterimol/B1: 2.38502  Sterimol/B2: 3.53729  Sterimol/B3: 5.66385
  Sterimol/B4: 7.6577  Sterimol/L: 20.0902 
 
 Surface and Volume Properties
  Accessible surface: 685.803  Positive charged surface: 535.487  Negative charged surface: 150.316  Volume: 381.125
  Hydrophobic surface: 566.244  Hydrophilic surface: 119.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.