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AURORAFEINCHEMIE-ZINC04082221

 MMsINC code: MMs00467220
Type: Neutral
Formula: C15H21N2O+
SMILES:   O=C1N2C(C3CC(C4[N+](C3)(CCC4)C)C2)=CC=C1
InChI:   InChI=1/C15H21N2O/c1-17-7-3-5-14(17)11-8-12(10-17)13-4-2-6-15(18)16(13)9-11/h2,4,6,11-12,14H,3,5,7-10H2,1H3/q+1/t11-,12-,14+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -1.5353  SlogP: 1.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342522  Sterimol/B1: 2.1784  Sterimol/B2: 3.65011  Sterimol/B3: 4.56818
  Sterimol/B4: 5.86642  Sterimol/L: 11.7527 
 
 Surface and Volume Properties
  Accessible surface: 422.058  Positive charged surface: 319.709  Negative charged surface: 102.35  Volume: 243.75
  Hydrophobic surface: 362.973  Hydrophilic surface: 59.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.