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PUBCHEM-ZINC06160620

 MMsINC code: MMs03571885
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NC(C)c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C25H25N3O2/c1-18(19-10-4-3-5-11-19)27-25(29)16-21(20-12-6-7-13-23(20)30-2)22-17-26-24-14-8-9-15-28(22)24/h3-15,17-18,21H,16H2,1-2H3,(H,27,29)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -4.64611  SlogP: 4.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168376  Sterimol/B1: 4.17125  Sterimol/B2: 4.84016  Sterimol/B3: 5.74448
  Sterimol/B4: 8.08978  Sterimol/L: 16.5492 
 
 Surface and Volume Properties
  Accessible surface: 689.934  Positive charged surface: 439.291  Negative charged surface: 250.642  Volume: 400.375
  Hydrophobic surface: 626.12  Hydrophilic surface: 63.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.