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COMGENEX-ZINC06872295

 MMsINC code: MMs01219267
Type: Neutral
Formula: C21H32N3O3S+
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)N2CC[NH+](CC2)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C21H31N3O3S/c1-15(2)13-18(20(26)23-11-9-22(3)10-12-23)24-19(25)14-28-21(24)16-5-7-17(27-4)8-6-16/h5-8,15,18,21H,9-14H2,1-4H3/p+1/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -4.14519  SlogP: 1.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237489  Sterimol/B1: 2.71812  Sterimol/B2: 3.58477  Sterimol/B3: 5.50092
  Sterimol/B4: 10.8434  Sterimol/L: 15.1602 
 
 Surface and Volume Properties
  Accessible surface: 650.159  Positive charged surface: 493.975  Negative charged surface: 156.185  Volume: 407.875
  Hydrophobic surface: 483.454  Hydrophilic surface: 166.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01219268
COMGENEX-ZINC06872295