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ENAMINE-ZINC03336920

 MMsINC code: MMs01380459
Type: Neutral
Formula: C18H18N4S
SMILES:   s1c2CCCCc2c2c1nc(nc2NC1CC1)-c1cccnc1
InChI:   InChI=1/C18H18N4S/c1-2-6-14-13(5-1)15-17(20-12-7-8-12)21-16(22-18(15)23-14)11-4-3-9-19-10-11/h3-4,9-10,12H,1-2,5-8H2,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -5.7291  SlogP: 4.20634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297534  Sterimol/B1: 2.90283  Sterimol/B2: 2.98234  Sterimol/B3: 3.40509
  Sterimol/B4: 8.41548  Sterimol/L: 16.1734 
 
 Surface and Volume Properties
  Accessible surface: 561.823  Positive charged surface: 375.385  Negative charged surface: 175.624  Volume: 310.25
  Hydrophobic surface: 464.735  Hydrophilic surface: 97.088
 
 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.