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CHEMDIV-ZINC02448720

 MMsINC code: MMs00875756
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)c1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H25N3O2/c1-25(2,3)19-11-9-16(10-12-19)18-13-21-20(22(29)14-18)15-26-24(27-21)28-23(30)17-7-5-4-6-8-17/h4-12,15,18H,13-14H2,1-3H3,(H,26,27,28,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -7.1066  SlogP: 4.93907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288486  Sterimol/B1: 2.96483  Sterimol/B2: 3.16302  Sterimol/B3: 4.35016
  Sterimol/B4: 8.50471  Sterimol/L: 21.8675 
 
 Surface and Volume Properties
  Accessible surface: 688.71  Positive charged surface: 431.594  Negative charged surface: 257.116  Volume: 393.375
  Hydrophobic surface: 522.613  Hydrophilic surface: 166.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.