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PUBCHEM-ZINC05140292

 MMsINC code: MMs03212046
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.056 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: 0.0341978  Sterimol/B1: 2.40902  Sterimol/B2: 2.81664  Sterimol/B3: 4.0597
  Sterimol/B4: 8.03993  Sterimol/L: 18.0767 
 
 Surface and Volume Properties
  Accessible surface: 654.247  Positive charged surface: 435.249  Negative charged surface: 213.925  Volume: 375.25
  Hydrophobic surface: 435.217  Hydrophilic surface: 219.03
 
 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.