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AURORAFEINCHEMIE-ZINC02145752

 MMsINC code: MMs00451490
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1ccc(OC)cc1N1C(=O)C2N(C(c3[nH]c4c(c3C2)cccc4)(C)C)C1=O
InChI:   InChI=1/C23H23N3O4/c1-23(2)20-15(14-7-5-6-8-16(14)24-20)12-18-21(27)25(22(28)26(18)23)17-11-13(29-3)9-10-19(17)30-4/h5-11,18,24H,12H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.90213  SlogP: 4.12517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088821  Sterimol/B1: 2.12592  Sterimol/B2: 4.05059  Sterimol/B3: 4.26387
  Sterimol/B4: 8.41189  Sterimol/L: 18.9904 
 
 Surface and Volume Properties
  Accessible surface: 655.846  Positive charged surface: 436.108  Negative charged surface: 214.031  Volume: 376.25
  Hydrophobic surface: 541.453  Hydrophilic surface: 114.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.