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PUBCHEM-ZINC00830302

 MMsINC code: MMs02739067
Type: Neutral
Formula: C25H27N3O3
SMILES:   Oc1ccc(N(C(=O)c2ncccc2)C(CC)(C(=O)Nc2c(cccc2C)C)C)cc1
InChI:   InChI=1/C25H27N3O3/c1-5-25(4,24(31)27-22-17(2)9-8-10-18(22)3)28(19-12-14-20(29)15-13-19)23(30)21-11-6-7-16-26-21/h6-16,29H,5H2,1-4H3,(H,27,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=456.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.95527  SlogP: 4.85824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211519  Sterimol/B1: 2.53067  Sterimol/B2: 4.85393  Sterimol/B3: 5.83767
  Sterimol/B4: 7.4423  Sterimol/L: 14.6705 
 
 Surface and Volume Properties
  Accessible surface: 609.491  Positive charged surface: 372.319  Negative charged surface: 237.171  Volume: 391.625
  Hydrophobic surface: 503.673  Hydrophilic surface: 105.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.