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ENAMINE-ZINC03571861

 MMsINC code: MMs01514147
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H24N4OS/c26-20-19-16-7-4-8-17(16)27-21(19)23-18(22-20)14-25-11-9-24(10-12-25)13-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -4.44257  SlogP: 3.09434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538263  Sterimol/B1: 2.26329  Sterimol/B2: 2.69143  Sterimol/B3: 4.91142
  Sterimol/B4: 8.26864  Sterimol/L: 18.0403 
 
 Surface and Volume Properties
  Accessible surface: 650.465  Positive charged surface: 458.174  Negative charged surface: 192.291  Volume: 365.875
  Hydrophobic surface: 568.259  Hydrophilic surface: 82.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01514148
ENAMINE-ZINC03571861