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CHEMBRIDGE-ZINC04819405

 MMsINC code: MMs00791436
Type: Neutral
Formula: C23H28N2O3
SMILES:   O=C1N(C2CCC(CC2)C(=O)NC(C)c2ccccc2)C(=O)C2C1CC=CC2
InChI:   InChI=1/C23H28N2O3/c1-15(16-7-3-2-4-8-16)24-21(26)17-11-13-18(14-12-17)25-22(27)19-9-5-6-10-20(19)23(25)28/h2-8,15,17-20H,9-14H2,1H3,(H,24,26)/t15-,17-,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -3.10481  SlogP: 3.4693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554513  Sterimol/B1: 2.70061  Sterimol/B2: 2.84428  Sterimol/B3: 5.58569
  Sterimol/B4: 6.67311  Sterimol/L: 19.775 
 
 Surface and Volume Properties
  Accessible surface: 668.505  Positive charged surface: 428.761  Negative charged surface: 239.744  Volume: 375.875
  Hydrophobic surface: 530.59  Hydrophilic surface: 137.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.