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COMGENEX-ZINC04527343

 MMsINC code: MMs01145362
Type: Ionized
Formula: C20H27N4O3S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)CC[NH+]1CCOCC1
InChI:   InChI=1/C20H26N4O3S/c1-2-16-3-5-17(6-4-16)19(26)24(9-8-23-10-12-27-13-11-23)15-18(25)22-20-21-7-14-28-20/h3-7,14H,2,8-13,15H2,1H3,(H,21,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.04694  SlogP: 0.70147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658186  Sterimol/B1: 2.42574  Sterimol/B2: 3.31686  Sterimol/B3: 4.324
  Sterimol/B4: 10.6474  Sterimol/L: 17.6142 
 
 Surface and Volume Properties
  Accessible surface: 680.827  Positive charged surface: 487.57  Negative charged surface: 193.258  Volume: 390.75
  Hydrophobic surface: 538.575  Hydrophilic surface: 142.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01145361
COMGENEX-ZINC04527343