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CHEMDIV-ZINC04789885

 MMsINC code: MMs00955660
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1cc(ccc1)CN1C(c2c(cccc2)C1=O)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H21N3O3/c1-29-18-8-4-6-16(12-18)15-26-21(19-9-2-3-10-20(19)23(26)28)22(27)25-14-17-7-5-11-24-13-17/h2-13,21H,14-15H2,1H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.04803  SlogP: 3.732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902647  Sterimol/B1: 2.57569  Sterimol/B2: 3.81097  Sterimol/B3: 5.07571
  Sterimol/B4: 8.93677  Sterimol/L: 18.2485 
 
 Surface and Volume Properties
  Accessible surface: 660.827  Positive charged surface: 432.553  Negative charged surface: 228.274  Volume: 373.75
  Hydrophobic surface: 562.134  Hydrophilic surface: 98.693
 
 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.