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NANOSIN-ZINC01496994

 MMsINC code: MMs02193933
Type: Neutral
Formula: C16H17N2O2+
SMILES:   O=C1c2c(cccc2)C(=O)c2[n+](CC)c(n(c12)CC)C
InChI:   InChI=1/C16H17N2O2/c1-4-17-10(3)18(5-2)14-13(17)15(19)11-8-6-7-9-12(11)16(14)20/h6-9H,4-5H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.324 g/mol  logS: -3.2054  SlogP: 2.43202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569368  Sterimol/B1: 2.12719  Sterimol/B2: 2.4868  Sterimol/B3: 3.59147
  Sterimol/B4: 8.88995  Sterimol/L: 12.9111 
 
 Surface and Volume Properties
  Accessible surface: 478.697  Positive charged surface: 312.302  Negative charged surface: 166.395  Volume: 264
  Hydrophobic surface: 348.018  Hydrophilic surface: 130.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.