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IBS-ZINC06623694

 MMsINC code: MMs01957560
Type: Neutral
Formula: C21H21N3O4
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NCCCn2ccnc2)C1=O
InChI:   InChI=1/C21H21N3O4/c1-13-11-27-18-10-19-16(8-15(13)18)14(2)17(21(26)28-19)9-20(25)23-4-3-6-24-7-5-22-12-24/h5,7-8,10-12H,3-4,6,9H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -5.26562  SlogP: 3.49322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331056  Sterimol/B1: 2.05201  Sterimol/B2: 3.04303  Sterimol/B3: 3.88252
  Sterimol/B4: 7.70045  Sterimol/L: 21.3043 
 
 Surface and Volume Properties
  Accessible surface: 663.182  Positive charged surface: 434.103  Negative charged surface: 223.273  Volume: 357
  Hydrophobic surface: 523.73  Hydrophilic surface: 139.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.