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AURORAFEINCHEMIE-ZINC04083891

 MMsINC code: MMs00467605
Type: Ionized
Formula: C15H21N2O+
SMILES:   O=C1N2C(C3C4[NH+](CCC3)CCCC4C2)=CC=C1
InChI:   InChI=1/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/p+1/t11-,12+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -1.84306  SlogP: 0.3558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214083  Sterimol/B1: 2.94145  Sterimol/B2: 3.08411  Sterimol/B3: 4.5258
  Sterimol/B4: 6.06351  Sterimol/L: 12.1439 
 
 Surface and Volume Properties
  Accessible surface: 433.978  Positive charged surface: 332.969  Negative charged surface: 101.009  Volume: 250
  Hydrophobic surface: 371.272  Hydrophilic surface: 62.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00467604
AURORAFEINCHEMIE-ZINC04083891