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COMGENEX-ZINC06688590

 MMsINC code: MMs01183582
Type: Neutral
Formula: C24H21N3OS
SMILES:   s1ccnc1CN(C(=O)c1c2ncccc2ccc1)C1CCCc2c1cccc2
InChI:   InChI=1/C24H21N3OS/c28-24(20-11-3-8-18-9-5-13-26-23(18)20)27(16-22-25-14-15-29-22)21-12-4-7-17-6-1-2-10-19(17)21/h1-3,5-6,8-11,13-15,21H,4,7,12,16H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -5.15167  SlogP: 5.77317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268323  Sterimol/B1: 2.39693  Sterimol/B2: 4.35037  Sterimol/B3: 5.26265
  Sterimol/B4: 8.85731  Sterimol/L: 14.2142 
 
 Surface and Volume Properties
  Accessible surface: 616.078  Positive charged surface: 379.355  Negative charged surface: 234.092  Volume: 381.375
  Hydrophobic surface: 589.316  Hydrophilic surface: 26.762
 
 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.