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IBS-ZINC06661124

 MMsINC code: MMs01961554
Type: Neutral
Formula: C26H23N3O2
SMILES:   O=C1N(c2c(cc(cc2)C)C1CC1=Nc2c(cccc2)C(=O)N1Cc1ccccc1)C
InChI:   InChI=1/C26H23N3O2/c1-17-12-13-23-20(14-17)21(25(30)28(23)2)15-24-27-22-11-7-6-10-19(22)26(31)29(24)16-18-8-4-3-5-9-18/h3-14,21H,15-16H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.15807  SlogP: 5.09772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225108  Sterimol/B1: 2.29052  Sterimol/B2: 6.09956  Sterimol/B3: 7.00551
  Sterimol/B4: 7.76582  Sterimol/L: 16.0387 
 
 Surface and Volume Properties
  Accessible surface: 673.938  Positive charged surface: 418.752  Negative charged surface: 255.186  Volume: 401
  Hydrophobic surface: 614.666  Hydrophilic surface: 59.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.