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AURORAFEINCHEMIE-ZINC05339829

 MMsINC code: MMs00473887
Type: Ionized
Formula: C21H26N3O4-
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)/p-1/t14-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -3.93008  SlogP: 1.4993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783558  Sterimol/B1: 2.57258  Sterimol/B2: 3.31682  Sterimol/B3: 4.88965
  Sterimol/B4: 7.79789  Sterimol/L: 18.5096 
 
 Surface and Volume Properties
  Accessible surface: 636.93  Positive charged surface: 401.529  Negative charged surface: 235.401  Volume: 371.75
  Hydrophobic surface: 444.254  Hydrophilic surface: 192.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00473886
AURORAFEINCHEMIE-ZINC05339829