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ENAMINE-ZINC06949209

 MMsINC code: MMs01716827
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NC(CC)CO)-c1cccnc1
InChI:   InChI=1/C19H22N4OS/c1-2-13(11-24)21-18-16-14-7-3-4-8-15(14)25-19(16)23-17(22-18)12-6-5-9-20-10-12/h5-6,9-10,13,24H,2-4,7-8,11H2,1H3,(H,21,22,23)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.50316  SlogP: 3.81484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103137  Sterimol/B1: 1.969  Sterimol/B2: 2.64572  Sterimol/B3: 6.50973
  Sterimol/B4: 9.33345  Sterimol/L: 16.1602 
 
 Surface and Volume Properties
  Accessible surface: 598.663  Positive charged surface: 420.254  Negative charged surface: 167.061  Volume: 340.375
  Hydrophobic surface: 488.76  Hydrophilic surface: 109.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.