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ASINEX-ZINC04971260

 MMsINC code: MMs00418914
Type: Neutral
Formula: C23H29N3O2S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N(Cc1ccc(cc1)C)CCCN1CCOCC1
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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -4.01736  SlogP: 4.53852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663738  Sterimol/B1: 2.44976  Sterimol/B2: 2.7522  Sterimol/B3: 4.51198
  Sterimol/B4: 11.5276  Sterimol/L: 17.3043 
 
 Surface and Volume Properties
  Accessible surface: 709.399  Positive charged surface: 496.006  Negative charged surface: 213.393  Volume: 406.125
  Hydrophobic surface: 664.1  Hydrophilic surface: 45.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00418915
ASINEX-ZINC04971260