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PUBCHEM-ZINC05409126

 MMsINC code: MMs03259909
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C(c1cc2[nH]c(nc2cc1)/C(=C(/C(=O)Nc1cc(C)c(cc1)C)\C)/C)c1cc
ccc1
InChI:   InChI=1/C27H25N3O2/c1-16-10-12-22(14-17(16)2)28-27(32)19(4)18(3)26-29-23-13-11-21(15-24(23)30-26)25(31)20-8-6-5-7-9-20/h5-15H,1-4H3,(H,28,32)(H,29,30)/b19-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.16676  SlogP: 5.84284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453581  Sterimol/B1: 2.09742  Sterimol/B2: 2.68009  Sterimol/B3: 4.7572
  Sterimol/B4: 10.6449  Sterimol/L: 18.2701 
 
 Surface and Volume Properties
  Accessible surface: 709.701  Positive charged surface: 407.34  Negative charged surface: 302.361  Volume: 420.5
  Hydrophobic surface: 617.759  Hydrophilic surface: 91.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.