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CHEMBRIDGE-ZINC00753792

 MMsINC code: MMs00643381
Type: Neutral
Formula: C24H30N2O
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C)C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C24H30N2O/c1-16(2)13-19-9-11-20(12-10-19)18(4)24(27)26-17(3)14-21-15-25-23-8-6-5-7-22(21)23/h5-12,15-18,25H,13-14H2,1-4H3,(H,26,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.517 g/mol  logS: -6.26031  SlogP: 5.21724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143815  Sterimol/B1: 3.32744  Sterimol/B2: 4.89625  Sterimol/B3: 6.60655
  Sterimol/B4: 6.73698  Sterimol/L: 16.088 
 
 Surface and Volume Properties
  Accessible surface: 669.448  Positive charged surface: 431.839  Negative charged surface: 234.487  Volume: 388.5
  Hydrophobic surface: 527.352  Hydrophilic surface: 142.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.