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NCID-ZINC04823653

 MMsINC code: MMs02410026
Type: Neutral
Formula: C21H24N2O4
SMILES:   O=C1C2Nc3c(C2CC2N(C/C(/C(C1)C2C(OC)=O)=C\C)C=O)cccc3
InChI:   InChI=1/C21H24N2O4/c1-3-12-10-23(11-24)17-8-15-13-6-4-5-7-16(13)22-20(15)18(25)9-14(12)19(17)21(26)27-2/h3-7,11,14-15,17,19-20,22H,8-10H2,1-2H3/b12-3+/t14-,15+,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -2.6727  SlogP: 2.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.493483  Sterimol/B1: 1.99402  Sterimol/B2: 3.31108  Sterimol/B3: 6.31
  Sterimol/B4: 8.41688  Sterimol/L: 11.9436 
 
 Surface and Volume Properties
  Accessible surface: 523.552  Positive charged surface: 370.734  Negative charged surface: 152.817  Volume: 339.25
  Hydrophobic surface: 396.697  Hydrophilic surface: 126.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.