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CHEMDIV-ZINC03063560

 MMsINC code: MMs00909418
Type: Neutral
Formula: C23H28N4O3
SMILES:   O(C)c1ccccc1-c1c2n(nc1C)C(N1CCC(CC1)C(OCC)=O)=CC(=N2)C
InChI:   InChI=1/C23H28N4O3/c1-5-30-23(28)17-10-12-26(13-11-17)20-14-15(2)24-22-21(16(3)25-27(20)22)18-8-6-7-9-19(18)29-4/h6-9,14,17H,5,10-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=141.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -4.99764  SlogP: 4.04662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948539  Sterimol/B1: 2.2699  Sterimol/B2: 4.46155  Sterimol/B3: 4.64524
  Sterimol/B4: 9.07357  Sterimol/L: 19.6438 
 
 Surface and Volume Properties
  Accessible surface: 730.638  Positive charged surface: 535.631  Negative charged surface: 195.007  Volume: 404.5
  Hydrophobic surface: 642.095  Hydrophilic surface: 88.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.