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IBS-ZINC02400428

 MMsINC code: MMs01851673
Type: Neutral
Formula: C20H26N7S+
SMILES:   S=C(N(CCc1c2c([nH]c1)cccc2)C(=[NH2+])Nc1nc(cc(n1)C)C)NCC
InChI:   InChI=1/C20H25N7S/c1-4-22-20(28)27(18(21)26-19-24-13(2)11-14(3)25-19)10-9-15-12-23-17-8-6-5-7-16(15)17/h5-8,11-12,23H,4,9-10H2,1-3H3,(H,22,28)(H2,21,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-69.8157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.543 g/mol  logS: -5.53992  SlogP: 1.54081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185629  Sterimol/B1: 2.51059  Sterimol/B2: 2.52485  Sterimol/B3: 3.94946
  Sterimol/B4: 9.99343  Sterimol/L: 18.8246 
 
 Surface and Volume Properties
  Accessible surface: 691.389  Positive charged surface: 439.534  Negative charged surface: 247.74  Volume: 392
  Hydrophobic surface: 507.965  Hydrophilic surface: 183.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01851674
IBS-ZINC02400428