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PUBCHEM-ZINC03794655

 MMsINC code: MMs03076379
Type: Neutral
Formula: C23H23N3O4
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cc(OC)cc3)c4CC)C2=O)C(N)(CC)C1=O
InChI:   InChI=1/C23H23N3O4/c1-4-13-14-8-12(29-3)6-7-18(14)25-20-15(13)10-26-19(20)9-17-16(21(26)27)11-30-22(28)23(17,24)5-2/h6-9H,4-5,10-11,24H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.35096  SlogP: 2.72977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361197  Sterimol/B1: 2.37855  Sterimol/B2: 2.42412  Sterimol/B3: 4.52157
  Sterimol/B4: 7.89246  Sterimol/L: 18.1355 
 
 Surface and Volume Properties
  Accessible surface: 650.449  Positive charged surface: 426.714  Negative charged surface: 218.662  Volume: 376.125
  Hydrophobic surface: 431.841  Hydrophilic surface: 218.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.