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CHEMSTAR-ZINC03901893

 MMsINC code: MMs01085934
Type: Ionized
Formula: C20H40N4O2+2
SMILES:   O=C(NCC[NH+]1CCCC1)CCCCCCC(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C20H38N4O2/c25-19(21-11-17-23-13-5-6-14-23)9-3-1-2-4-10-20(26)22-12-18-24-15-7-8-16-24/h1-18H2,(H,21,25)(H,22,26)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.566 g/mol  logS: -1.98526  SlogP: -1.0832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102163  Sterimol/B1: 2.41028  Sterimol/B2: 2.55298  Sterimol/B3: 3.9125
  Sterimol/B4: 4.35486  Sterimol/L: 28.1423 
 
 Surface and Volume Properties
  Accessible surface: 782.913  Positive charged surface: 669.823  Negative charged surface: 113.09  Volume: 402.25
  Hydrophobic surface: 624.763  Hydrophilic surface: 158.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs01085933
CHEMSTAR-ZINC03901893