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COMGENEX-ZINC04752960

 MMsINC code: MMs01157534
Type: Neutral
Formula: C24H25N3O4
SMILES:   o1cccc1CNC(=O)CC(c1cc(OC)cc(OC)c1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H25N3O4/c1-16-6-7-27-22(15-25-23(27)9-16)21(13-24(28)26-14-18-5-4-8-31-18)17-10-19(29-2)12-20(11-17)30-3/h4-12,15,21H,13-14H2,1-3H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.45125  SlogP: 4.4857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140491  Sterimol/B1: 2.52356  Sterimol/B2: 4.27897  Sterimol/B3: 5.16388
  Sterimol/B4: 9.7643  Sterimol/L: 18.8699 
 
 Surface and Volume Properties
  Accessible surface: 729.65  Positive charged surface: 490.786  Negative charged surface: 238.864  Volume: 407.625
  Hydrophobic surface: 633.787  Hydrophilic surface: 95.863
 
 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.