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ENAMINE-ZINC03346976

 MMsINC code: MMs01386997
Type: Neutral
Formula: C18H20N4S
SMILES:   s1c2CCCCc2c2c1nc(nc2NC(C)C)-c1cccnc1
InChI:   InChI=1/C18H20N4S/c1-11(2)20-17-15-13-7-3-4-8-14(13)23-18(15)22-16(21-17)12-6-5-9-19-10-12/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -5.83114  SlogP: 4.45234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449965  Sterimol/B1: 2.00044  Sterimol/B2: 3.14087  Sterimol/B3: 4.66965
  Sterimol/B4: 8.73204  Sterimol/L: 16.1893 
 
 Surface and Volume Properties
  Accessible surface: 555.635  Positive charged surface: 380.497  Negative charged surface: 165.701  Volume: 314.875
  Hydrophobic surface: 468.603  Hydrophilic surface: 87.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.