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VITASM-ZINC04734663

 MMsINC code: MMs03961787
Type: Neutral
Formula: C26H23N3O2
SMILES:   O=C1N(CC(=O)Nc2ccccc2)C(c2c1cccc2)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C26H23N3O2/c1-17-24(21-14-8-9-15-22(21)28(17)2)25-19-12-6-7-13-20(19)26(31)29(25)16-23(30)27-18-10-4-3-5-11-18/h3-15,25H,16H2,1-2H3,(H,27,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -5.80905  SlogP: 5.12532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232753  Sterimol/B1: 2.17513  Sterimol/B2: 4.26504  Sterimol/B3: 8.11591
  Sterimol/B4: 8.42605  Sterimol/L: 16.028 
 
 Surface and Volume Properties
  Accessible surface: 670.902  Positive charged surface: 392.929  Negative charged surface: 276.908  Volume: 405.125
  Hydrophobic surface: 599.644  Hydrophilic surface: 71.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.