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ASINEX-ZINC05001619

 MMsINC code: MMs00430900
Type: Ionized
Formula: C23H34N5OS+
SMILES:   S(CC)c1nnc(n1C)C1[NH+](CCC1)CC(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C23H33N5OS/c1-3-30-23-25-24-22(26(23)2)20-10-7-13-28(20)17-21(29)27-14-11-19(12-15-27)16-18-8-5-4-6-9-18/h4-6,8-9,19-20H,3,7,10-17H2,1-2H3/p+1/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.625 g/mol  logS: -4.89711  SlogP: 2.58287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967168  Sterimol/B1: 2.1379  Sterimol/B2: 4.68498  Sterimol/B3: 5.06439
  Sterimol/B4: 10.3346  Sterimol/L: 20.5996 
 
 Surface and Volume Properties
  Accessible surface: 768.414  Positive charged surface: 562.498  Negative charged surface: 205.915  Volume: 437
  Hydrophobic surface: 646.903  Hydrophilic surface: 121.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00430899
ASINEX-ZINC05001619