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CHEMBRIDGE-ZINC00668493

 MMsINC code: MMs00638760
Type: Neutral
Formula: C24H30N2O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C24H30N2O2/c1-23(2)14-20(26-22(28)19-12-8-5-9-13-19)15-24(3,16-23)17-25-21(27)18-10-6-4-7-11-18/h4-13,20H,14-17H2,1-3H3,(H,25,27)(H,26,28)/t20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.73594  SlogP: 4.4314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943634  Sterimol/B1: 2.42265  Sterimol/B2: 2.52939  Sterimol/B3: 4.65765
  Sterimol/B4: 11.0748  Sterimol/L: 17.3843 
 
 Surface and Volume Properties
  Accessible surface: 683.025  Positive charged surface: 407.008  Negative charged surface: 276.017  Volume: 391.875
  Hydrophobic surface: 563.865  Hydrophilic surface: 119.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.