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CHEMDIV-ZINC04922131

 MMsINC code: MMs00967977
Type: Neutral
Formula: C23H30N2OS
SMILES:   S(CC(=O)NC1CCCC(C)C1C)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C23H30N2OS/c1-15-8-7-13-19(16(15)2)25-22(26)14-27-23-17-9-3-5-11-20(17)24-21-12-6-4-10-18(21)23/h3,5,9,11,15-16,19H,4,6-8,10,12-14H2,1-2H3,(H,25,26)/t15-,16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.572 g/mol  logS: -6.44433  SlogP: 5.14654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559763  Sterimol/B1: 3.11102  Sterimol/B2: 4.02525  Sterimol/B3: 4.67314
  Sterimol/B4: 8.06978  Sterimol/L: 17.4414 
 
 Surface and Volume Properties
  Accessible surface: 665.117  Positive charged surface: 454.633  Negative charged surface: 206.197  Volume: 387.875
  Hydrophobic surface: 553.859  Hydrophilic surface: 111.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.