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ENAMINE-ZINC06882389

 MMsINC code: MMs01711030
Type: Neutral
Formula: C21H23N5OS
SMILES:   s1c2c(CCCC2)c(C(=O)N2CCN(CC2)c2ncccn2)c1-n1cccc1
InChI:   InChI=1/C21H23N5OS/c27-19(24-12-14-26(15-13-24)21-22-8-5-9-23-21)18-16-6-1-2-7-17(16)28-20(18)25-10-3-4-11-25/h3-5,8-11H,1-2,6-7,12-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.515 g/mol  logS: -4.01512  SlogP: 3.16994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132044  Sterimol/B1: 2.42904  Sterimol/B2: 4.13271  Sterimol/B3: 4.36874
  Sterimol/B4: 10.8634  Sterimol/L: 15.4394 
 
 Surface and Volume Properties
  Accessible surface: 625.43  Positive charged surface: 436.676  Negative charged surface: 188.754  Volume: 370.5
  Hydrophobic surface: 546.846  Hydrophilic surface: 78.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.