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AURORAFEINCHEMIE-ZINC05339829

 MMsINC code: MMs00473886
Type: Neutral
Formula: C21H27N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C21H27N3O4/c1-13(2)18(21(27)28)23-19(25)15-9-7-14(8-10-15)11-24-12-22-17-6-4-3-5-16(17)20(24)26/h3-6,12-15,18H,7-11H2,1-2H3,(H,23,25)(H,27,28)/t14-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.66963  SlogP: 2.834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617298  Sterimol/B1: 2.56401  Sterimol/B2: 2.98683  Sterimol/B3: 4.43199
  Sterimol/B4: 7.87023  Sterimol/L: 18.448 
 
 Surface and Volume Properties
  Accessible surface: 628.865  Positive charged surface: 417.141  Negative charged surface: 211.724  Volume: 369.125
  Hydrophobic surface: 436.995  Hydrophilic surface: 191.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00473887
AURORAFEINCHEMIE-ZINC05339829