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PUBCHEM-ZINC04613856

 MMsINC code: MMs03141521
Type: Ionized
Formula: C20H40N3O2+
SMILES:   O=C(N1CC[NH+](CC1)CCNC(=O)CCCCCC)CCCCCC
InChI:   InChI=1/C20H39N3O2/c1-3-5-7-9-11-19(24)21-13-14-22-15-17-23(18-16-22)20(25)12-10-8-6-4-2/h3-18H2,1-2H3,(H,21,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.559 g/mol  logS: -4.39205  SlogP: 1.7705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232283  Sterimol/B1: 2.27965  Sterimol/B2: 2.9681  Sterimol/B3: 4.04449
  Sterimol/B4: 8.05424  Sterimol/L: 26.0021 
 
 Surface and Volume Properties
  Accessible surface: 762.262  Positive charged surface: 641.857  Negative charged surface: 120.406  Volume: 401
  Hydrophobic surface: 612.61  Hydrophilic surface: 149.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03141520
PUBCHEM-ZINC04613856