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COMGENEX-ZINC04587067

 MMsINC code: MMs01149317
Type: Neutral
Formula: C21H21N3O3
SMILES:   OC(=O)CCC(=O)Nc1n(nc(C)c1-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O3/c1-14-8-10-17(11-9-14)24-21(22-18(25)12-13-19(26)27)20(15(2)23-24)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,22,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=103.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -5.02551  SlogP: 3.95944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807753  Sterimol/B1: 3.00565  Sterimol/B2: 3.41812  Sterimol/B3: 3.63135
  Sterimol/B4: 9.41502  Sterimol/L: 15.4801 
 
 Surface and Volume Properties
  Accessible surface: 635.873  Positive charged surface: 381.784  Negative charged surface: 254.089  Volume: 352.625
  Hydrophobic surface: 500.2  Hydrophilic surface: 135.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01149318
COMGENEX-ZINC04587067