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ENAMINE-ZINC06836970

 MMsINC code: MMs01702033
Type: Neutral
Formula: C23H28N4S
SMILES:   s1c2CC(CCc2c2c1nc(nc2N1CCCCCCC1)-c1cccnc1)C
InChI:   InChI=1/C23H28N4S/c1-16-9-10-18-19(14-16)28-23-20(18)22(27-12-5-3-2-4-6-13-27)25-21(26-23)17-8-7-11-24-15-17/h7-8,11,15-16H,2-6,9-10,12-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=270.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.571 g/mol  logS: -7.29403  SlogP: 5.64854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676458  Sterimol/B1: 3.25703  Sterimol/B2: 3.53301  Sterimol/B3: 4.00836
  Sterimol/B4: 8.557  Sterimol/L: 17.1393 
 
 Surface and Volume Properties
  Accessible surface: 612.078  Positive charged surface: 435.246  Negative charged surface: 168.725  Volume: 383.625
  Hydrophobic surface: 534.256  Hydrophilic surface: 77.822
 
 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.