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CHEMDIV-ZINC06748671

 MMsINC code: MMs01011033
Type: Ionized
Formula: C23H25N4OS+
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C23H24N4OS/c1-16-4-6-17(7-5-16)19-15-27-20-9-8-18(14-21(20)29-23(27)25-19)22(28)24-10-13-26-11-2-3-12-26/h4-9,14-15H,2-3,10-13H2,1H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.546 g/mol  logS: -6.35387  SlogP: 2.72082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138306  Sterimol/B1: 3.09821  Sterimol/B2: 3.21047  Sterimol/B3: 3.85794
  Sterimol/B4: 5.88807  Sterimol/L: 24.0279 
 
 Surface and Volume Properties
  Accessible surface: 717.809  Positive charged surface: 458.345  Negative charged surface: 259.464  Volume: 396.375
  Hydrophobic surface: 606.674  Hydrophilic surface: 111.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01011032
CHEMDIV-ZINC06748671