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IFLAB-ZINC04163819

 MMsINC code: MMs02023564
Type: Ionized
Formula: C20H28N3O2+
SMILES:   O=C(C(=O)NCCC[NH+]1CCCCC1C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C20H27N3O2/c1-14-8-5-6-12-23(14)13-7-11-21-20(25)19(24)18-15(2)22-17-10-4-3-9-16(17)18/h3-4,9-10,14,22H,5-8,11-13H2,1-2H3,(H,21,25)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -3.62228  SlogP: 1.62262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400742  Sterimol/B1: 2.35231  Sterimol/B2: 3.53111  Sterimol/B3: 4.06932
  Sterimol/B4: 7.70964  Sterimol/L: 19.1581 
 
 Surface and Volume Properties
  Accessible surface: 642.478  Positive charged surface: 447.554  Negative charged surface: 189.747  Volume: 355.875
  Hydrophobic surface: 517.259  Hydrophilic surface: 125.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02023563
IFLAB-ZINC04163819