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IBS-ZINC04147492

 MMsINC code: MMs01881831
Type: Neutral
Formula: C26H21N3O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=C\C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C)CC
InChI:   InChI=1/C26H21N3O2/c1-3-28-23-11-7-5-8-19(23)21(25(28)30)16-24-27-22-10-6-4-9-20(22)26(31)29(24)18-14-12-17(2)13-15-18/h4-16H,3H2,1-2H3/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.2387  SlogP: 5.13552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966072  Sterimol/B1: 2.23364  Sterimol/B2: 2.60228  Sterimol/B3: 5.4655
  Sterimol/B4: 11.2421  Sterimol/L: 15.246 
 
 Surface and Volume Properties
  Accessible surface: 659.531  Positive charged surface: 387.045  Negative charged surface: 272.486  Volume: 397.25
  Hydrophobic surface: 563.285  Hydrophilic surface: 96.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.