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IBS-ZINC01824639

 MMsINC code: MMs01777531
Type: Ionized
Formula: C17H26N3O4+
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)C(NC(=O)C([NH3+])C)C(C)C
InChI:   InChI=1/C17H25N3O4/c1-11(2)15(20-16(22)12(3)18)17(23)19-9-14(21)24-10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10,18H2,1-3H3,(H,19,23)(H,20,22)/p+1/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -2.83668  SlogP: -0.1164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044501  Sterimol/B1: 2.57611  Sterimol/B2: 2.76889  Sterimol/B3: 4.42563
  Sterimol/B4: 7.57029  Sterimol/L: 19.7851 
 
 Surface and Volume Properties
  Accessible surface: 654.317  Positive charged surface: 443.746  Negative charged surface: 210.571  Volume: 337.875
  Hydrophobic surface: 423.318  Hydrophilic surface: 230.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01777530
IBS-ZINC01824639