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ASINEX-ZINC01326993

 MMsINC code: MMs00235649
Type: Neutral
Formula: C23H29N4S+
SMILES:   S=C(Nc1cc(ccc1C)C)N1CCC(CC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C23H28N4S/c1-14-5-6-15(2)19(11-14)26-23(28)27-9-7-18(8-10-27)22-24-20-12-16(3)17(4)13-21(20)25-22/h5-6,11-13,18H,7-10H2,1-4H3,(H,24,25)(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.579 g/mol  logS: -6.84145  SlogP: 4.79208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358601  Sterimol/B1: 3.80938  Sterimol/B2: 4.37572  Sterimol/B3: 4.44323
  Sterimol/B4: 5.96947  Sterimol/L: 21.0148 
 
 Surface and Volume Properties
  Accessible surface: 711.042  Positive charged surface: 466.862  Negative charged surface: 244.18  Volume: 403.75
  Hydrophobic surface: 593.884  Hydrophilic surface: 117.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00235650
ASINEX-ZINC01326993