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COMGENEX-ZINC04515311

 MMsINC code: MMs01144260
Type: Ionized
Formula: C21H36N3O4+
SMILES:   O(C)c1cc(ccc1)C(=O)\N=C(/OCCOC)\NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C21H35N3O4/c1-6-24(7-2)13-9-10-17(3)22-21(28-15-14-26-4)23-20(25)18-11-8-12-19(16-18)27-5/h8,11-12,16-17H,6-7,9-10,13-15H2,1-5H3,(H,22,23,25)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -3.5416  SlogP: 1.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253057  Sterimol/B1: 2.50644  Sterimol/B2: 3.00529  Sterimol/B3: 7.41506
  Sterimol/B4: 11.1168  Sterimol/L: 16.6424 
 
 Surface and Volume Properties
  Accessible surface: 745.118  Positive charged surface: 596.353  Negative charged surface: 148.765  Volume: 418.75
  Hydrophobic surface: 619.574  Hydrophilic surface: 125.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01144259
COMGENEX-ZINC04515311