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ASINEX-ZINC04971260

 MMsINC code: MMs00418915
Type: Ionized
Formula: C23H30N3O2S+
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N(Cc1ccc(cc1)C)CCC[NH+]1CCOCC1
InChI:   InChI=1/C23H29N3O2S/c1-18-4-6-19(7-5-18)17-26(10-3-9-25-11-13-28-14-12-25)23(27)21-16-22-20(24(21)2)8-15-29-22/h4-8,15-16H,3,9-14,17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -3.99297  SlogP: 3.12142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672548  Sterimol/B1: 2.21061  Sterimol/B2: 3.35141  Sterimol/B3: 4.17244
  Sterimol/B4: 12.9648  Sterimol/L: 17.5418 
 
 Surface and Volume Properties
  Accessible surface: 726.23  Positive charged surface: 499.515  Negative charged surface: 226.715  Volume: 414.875
  Hydrophobic surface: 655.882  Hydrophilic surface: 70.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00418914
ASINEX-ZINC04971260