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CHEMDIV-ZINC05145148

 MMsINC code: MMs00991881
Type: Neutral
Formula: C21H29N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C21H29N3OS/c1-14-3-6-17(7-4-14)22-20(25)16-5-8-18-19(13-16)26-21(23-18)24-11-9-15(2)10-12-24/h5,8,13-15,17H,3-4,6-7,9-12H2,1-2H3,(H,22,25)/t14-,17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.549 g/mol  logS: -6.001  SlogP: 4.8411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365443  Sterimol/B1: 2.09189  Sterimol/B2: 2.87324  Sterimol/B3: 4.99213
  Sterimol/B4: 6.96188  Sterimol/L: 19.8241 
 
 Surface and Volume Properties
  Accessible surface: 660.627  Positive charged surface: 467.264  Negative charged surface: 193.363  Volume: 374
  Hydrophobic surface: 552.027  Hydrophilic surface: 108.6
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.