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PUBCHEM-ZINC01121967

 MMsINC code: MMs02774561
Type: Neutral
Formula: C20H29N3O2S
SMILES:   S=C(Nc1ccc(cc1)C(CC)C)N1CCN(CC1)C(=O)C1OCCC1
InChI:   InChI=1/C20H29N3O2S/c1-3-15(2)16-6-8-17(9-7-16)21-20(26)23-12-10-22(11-13-23)19(24)18-5-4-14-25-18/h6-9,15,18H,3-5,10-14H2,1-2H3,(H,21,26)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.537 g/mol  logS: -5.7058  SlogP: 3.2201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314367  Sterimol/B1: 2.74189  Sterimol/B2: 3.40305  Sterimol/B3: 4.13404
  Sterimol/B4: 6.16398  Sterimol/L: 20.9651 
 
 Surface and Volume Properties
  Accessible surface: 659.803  Positive charged surface: 467.106  Negative charged surface: 192.697  Volume: 372.875
  Hydrophobic surface: 514.088  Hydrophilic surface: 145.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.