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ASINEX-ZINC04861809

 MMsINC code: MMs00388475
Type: Neutral
Formula: C20H29N4S+
SMILES:   S=C(NC1CCCCC1)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C20H28N4S/c1-14-9-10-17-18(12-14)23-19(22-17)15-6-5-11-24(13-15)20(25)21-16-7-3-2-4-8-16/h9-10,12,15-16H,2-8,11,13H2,1H3,(H,21,25)(H,22,23)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.546 g/mol  logS: -5.38042  SlogP: 3.67702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371928  Sterimol/B1: 2.4863  Sterimol/B2: 3.46644  Sterimol/B3: 4.69732
  Sterimol/B4: 6.92438  Sterimol/L: 20.1305 
 
 Surface and Volume Properties
  Accessible surface: 659.01  Positive charged surface: 478.922  Negative charged surface: 180.088  Volume: 365.25
  Hydrophobic surface: 538.099  Hydrophilic surface: 120.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00388476
ASINEX-ZINC04861809