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AURORAFEINCHEMIE-ZINC04082529

 MMsINC code: MMs00467334
Type: Ionized
Formula: C21H23N4O5-
SMILES:   O=C1N(C(C(C)C)C(=O)NCC(=O)[O-])C(=O)N2CCc3c([nH]c4c3cccc4)C1
2C
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)/p-1/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.438 g/mol  logS: -3.80991  SlogP: 0.40557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170895  Sterimol/B1: 3.56869  Sterimol/B2: 4.3572  Sterimol/B3: 6.15127
  Sterimol/B4: 7.35726  Sterimol/L: 16.0224 
 
 Surface and Volume Properties
  Accessible surface: 641.928  Positive charged surface: 378.016  Negative charged surface: 258.272  Volume: 376.25
  Hydrophobic surface: 418.609  Hydrophilic surface: 223.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00467333
AURORAFEINCHEMIE-ZINC04082529