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AURORAFEINCHEMIE-ZINC04082529

 MMsINC code: MMs00467333
Type: Neutral
Formula: C21H24N4O5
SMILES:   O=C1N(C(C(C)C)C(=O)NCC(O)=O)C(=O)N2CCc3c([nH]c4c3cccc4)C12C
InChI:   InChI=1/C21H24N4O5/c1-11(2)16(18(28)22-10-15(26)27)25-19(29)21(3)17-13(8-9-24(21)20(25)30)12-6-4-5-7-14(12)23-17/h4-7,11,16,23H,8-10H2,1-3H3,(H,22,28)(H,26,27)/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -3.54946  SlogP: 1.74027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148078  Sterimol/B1: 3.61787  Sterimol/B2: 3.91946  Sterimol/B3: 5.56156
  Sterimol/B4: 7.54938  Sterimol/L: 15.8379 
 
 Surface and Volume Properties
  Accessible surface: 646.592  Positive charged surface: 400.77  Negative charged surface: 240.292  Volume: 376.5
  Hydrophobic surface: 406.698  Hydrophilic surface: 239.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00467334
AURORAFEINCHEMIE-ZINC04082529