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ENAMINE-ZINC03532961

 MMsINC code: MMs01494704
Type: Neutral
Formula: C24H26N4O3
SMILES:   O=C1N(CC(=O)Nc2ccccc2C(C)(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H26N4O3/c1-24(2,3)17-9-5-7-11-19(17)26-21(29)14-28-22(30)20(27-23(28)31)12-15-13-25-18-10-6-4-8-16(15)18/h4-11,13,20,25H,12,14H2,1-3H3,(H,26,29)(H,27,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.85632  SlogP: 3.56697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808557  Sterimol/B1: 3.07553  Sterimol/B2: 4.62641  Sterimol/B3: 4.8743
  Sterimol/B4: 5.26133  Sterimol/L: 19.0116 
 
 Surface and Volume Properties
  Accessible surface: 689.9  Positive charged surface: 409.398  Negative charged surface: 277.509  Volume: 402.125
  Hydrophobic surface: 484.32  Hydrophilic surface: 205.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.