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PUBCHEM-ZINC06762394

 MMsINC code: MMs03855779
Type: Neutral
Formula: C22H30N6S
SMILES:   s1cccc1Cn1nnnc1C(N1CCN(CC1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C22H30N6S/c1-18(2)15-21(22-23-24-25-28(22)17-20-9-6-14-29-20)27-12-10-26(11-13-27)16-19-7-4-3-5-8-19/h3-9,14,18,21H,10-13,15-17H2,1-2H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.59 g/mol  logS: -3.88136  SlogP: 4.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108396  Sterimol/B1: 2.28161  Sterimol/B2: 4.39937  Sterimol/B3: 4.617
  Sterimol/B4: 9.49655  Sterimol/L: 17.5004 
 
 Surface and Volume Properties
  Accessible surface: 676.061  Positive charged surface: 414.562  Negative charged surface: 228.749  Volume: 409.875
  Hydrophobic surface: 595.878  Hydrophilic surface: 80.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03855780
PUBCHEM-ZINC06762394