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COMGENEX-ZINC04793817

 MMsINC code: MMs01161211
Type: Neutral
Formula: C21H31N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1ccc(cc1)CC)C(=O)NC(CC)C
InChI:   InChI=1/C21H31N3O2S/c1-4-15(3)22-19(25)18-14-27-21(23-18)10-12-24(13-11-21)20(26)17-8-6-16(5-2)7-9-17/h6-9,15,18,23H,4-5,10-14H2,1-3H3,(H,22,25)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.564 g/mol  logS: -4.95892  SlogP: 2.80097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538285  Sterimol/B1: 2.82264  Sterimol/B2: 3.55709  Sterimol/B3: 4.34838
  Sterimol/B4: 8.12237  Sterimol/L: 18.5663 
 
 Surface and Volume Properties
  Accessible surface: 689.583  Positive charged surface: 462.926  Negative charged surface: 226.657  Volume: 392.375
  Hydrophobic surface: 519.857  Hydrophilic surface: 169.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.