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ENAMINE-ZINC06542486

 MMsINC code: MMs01669623
Type: Neutral
Formula: C20H22N4OS
SMILES:   s1c2CCCc2c2c1nc(nc2NC1CCC(O)CC1)-c1cccnc1
InChI:   InChI=1/C20H22N4OS/c25-14-8-6-13(7-9-14)22-19-17-15-4-1-5-16(15)26-20(17)24-18(23-19)12-3-2-10-21-11-12/h2-3,10-11,13-14,25H,1,4-9H2,(H,22,23,24)/t13-,14+

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Potential Energy
Epot(MMFF94)=76.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -5.41488  SlogP: 3.95734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752731  Sterimol/B1: 2.60196  Sterimol/B2: 3.35111  Sterimol/B3: 3.61144
  Sterimol/B4: 10.64  Sterimol/L: 15.6024 
 
 Surface and Volume Properties
  Accessible surface: 608.439  Positive charged surface: 427.687  Negative charged surface: 169.68  Volume: 346.75
  Hydrophobic surface: 517.69  Hydrophilic surface: 90.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.