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PUBCHEM-ZINC04306676

 MMsINC code: MMs03112788
Type: Neutral
Formula: C25H31N3O3
SMILES:   O=C1N(CC(=O)NC(C)c2ccc(cc2)CC(C)C)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C25H31N3O3/c1-5-25(21-9-7-6-8-10-21)23(30)28(24(31)27-25)16-22(29)26-18(4)20-13-11-19(12-14-20)15-17(2)3/h6-14,17-18H,5,15-16H2,1-4H3,(H,26,29)(H,27,31)/t18-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -6.61863  SlogP: 4.32657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524053  Sterimol/B1: 2.27523  Sterimol/B2: 2.98735  Sterimol/B3: 5.58669
  Sterimol/B4: 7.15938  Sterimol/L: 21.9011 
 
 Surface and Volume Properties
  Accessible surface: 732.245  Positive charged surface: 458.081  Negative charged surface: 274.164  Volume: 425.875
  Hydrophobic surface: 554.604  Hydrophilic surface: 177.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.