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CHEMBRIDGE-ZINC04989169

 MMsINC code: MMs00821306
Type: Ionized
Formula: C19H28N3O3+
SMILES:   O=C(N(CC)CC)C1CCC[NH+](C1)C\C=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H27N3O3/c1-3-21(4-2)19(23)17-11-8-14-20(15-17)13-7-10-16-9-5-6-12-18(16)22(24)25/h5-7,9-10,12,17H,3-4,8,11,13-15H2,1-2H3/p+1/b10-7+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -3.55785  SlogP: 1.7713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492819  Sterimol/B1: 2.4458  Sterimol/B2: 2.7516  Sterimol/B3: 4.87671
  Sterimol/B4: 6.55355  Sterimol/L: 18.319 
 
 Surface and Volume Properties
  Accessible surface: 644.068  Positive charged surface: 421.743  Negative charged surface: 222.325  Volume: 354.25
  Hydrophobic surface: 477.796  Hydrophilic surface: 166.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00821305
CHEMBRIDGE-ZINC04989169