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IFLAB-ZINC04554382

 MMsINC code: MMs02059122
Type: Ionized
Formula: C21H34N4O5+2
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)NCC[NH+](CC)CC)c1cc2OCOc2cc1
InChI:   InChI=1/C21H32N4O5/c1-3-24(4-2)8-7-22-20(26)21(27)23-14-17(25-9-11-28-12-10-25)16-5-6-18-19(13-16)30-15-29-18/h5-6,13,17H,3-4,7-12,14-15H2,1-2H3,(H,22,26)(H,23,27)/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.526 g/mol  logS: -2.35158  SlogP: -2.3759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594668  Sterimol/B1: 3.21949  Sterimol/B2: 4.03479  Sterimol/B3: 5.28811
  Sterimol/B4: 6.03677  Sterimol/L: 20.8587 
 
 Surface and Volume Properties
  Accessible surface: 728.342  Positive charged surface: 581.813  Negative charged surface: 146.529  Volume: 420
  Hydrophobic surface: 517.168  Hydrophilic surface: 211.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs02059121
IFLAB-ZINC04554382