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ASINEX-ZINC04971262

 MMsINC code: MMs00418917
Type: Ionized
Formula: C21H30N3O2S+
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N(CC1CCC=CC1)CC[NH+]1CCOCC1
InChI:   InChI=1/C21H29N3O2S/c1-22-18-7-14-27-20(18)15-19(22)21(25)24(16-17-5-3-2-4-6-17)9-8-23-10-12-26-13-11-23/h2-3,7,14-15,17H,4-6,8-13,16H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.556 g/mol  logS: -2.55943  SlogP: 2.3126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129907  Sterimol/B1: 2.00247  Sterimol/B2: 3.48871  Sterimol/B3: 6.5856
  Sterimol/B4: 7.87662  Sterimol/L: 17.0506 
 
 Surface and Volume Properties
  Accessible surface: 670.609  Positive charged surface: 479.902  Negative charged surface: 190.707  Volume: 392.75
  Hydrophobic surface: 575.974  Hydrophilic surface: 94.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00418916
ASINEX-ZINC04971262