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ENAMINE-ZINC05072184

 MMsINC code: MMs01583312
Type: Neutral
Formula: C20H19N5OS
SMILES:   s1cccc1-c1nn(cc1C(=O)NCCCn1ccnc1)-c1ccccc1
InChI:   InChI=1/C20H19N5OS/c26-20(22-9-5-11-24-12-10-21-15-24)17-14-25(16-6-2-1-3-7-16)23-19(17)18-8-4-13-27-18/h1-4,6-8,10,12-15H,5,9,11H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=67.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.472 g/mol  logS: -4.19699  SlogP: 3.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257951  Sterimol/B1: 2.42753  Sterimol/B2: 3.59855  Sterimol/B3: 3.62057
  Sterimol/B4: 12.3074  Sterimol/L: 17.7391 
 
 Surface and Volume Properties
  Accessible surface: 669.629  Positive charged surface: 398.366  Negative charged surface: 271.264  Volume: 359.625
  Hydrophobic surface: 573.007  Hydrophilic surface: 96.622
 
 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.