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CHEMDIV-ZINC06867021

 MMsINC code: MMs01048771
Type: Ionized
Formula: C18H35N4O4+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)NCCCOC)C1CCN(CC1)C(=O)C
InChI:   InChI=1/C18H34N4O4/c1-16(23)21-7-4-17(5-8-21)22(18(24)19-6-3-13-25-2)10-9-20-11-14-26-15-12-20/h17H,3-15H2,1-2H3,(H,19,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.502 g/mol  logS: -0.63405  SlogP: -1.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107302  Sterimol/B1: 2.15757  Sterimol/B2: 4.37848  Sterimol/B3: 5.6203
  Sterimol/B4: 9.65987  Sterimol/L: 17.4604 
 
 Surface and Volume Properties
  Accessible surface: 692.91  Positive charged surface: 589.827  Negative charged surface: 103.083  Volume: 379.875
  Hydrophobic surface: 582.94  Hydrophilic surface: 109.97
 
 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:


MMs01048770
CHEMDIV-ZINC06867021