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CHEMDIV-ZINC03041104

 MMsINC code: MMs00907050
Type: Neutral
Formula: C23H33N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NC1CCCCCCC1)CC
InChI:   InChI=1/C23H33N3OS/c1-2-17-10-11-20-21(16-17)28-23(25-20)26-14-12-18(13-15-26)22(27)24-19-8-6-4-3-5-7-9-19/h10-11,16,18-19H,2-9,12-15H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.603 g/mol  logS: -6.57129  SlogP: 5.30417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250002  Sterimol/B1: 2.87526  Sterimol/B2: 3.89108  Sterimol/B3: 4.3398
  Sterimol/B4: 4.81441  Sterimol/L: 22.492 
 
 Surface and Volume Properties
  Accessible surface: 704.208  Positive charged surface: 498.963  Negative charged surface: 205.245  Volume: 401.25
  Hydrophobic surface: 618.277  Hydrophilic surface: 85.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.