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CHEMBLOCK-ZINC04698637

 MMsINC code: MMs00571026
Type: Ionized
Formula: C14H15N2O+
SMILES:   O=C1N(c2c3c1ccc(c3ccc2)C[NH3+])CC
InChI:   InChI=1/C14H14N2O/c1-2-16-12-5-3-4-10-9(8-15)6-7-11(13(10)12)14(16)17/h3-7H,2,8,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.287 g/mol  logS: -3.449  SlogP: 1.8282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051697  Sterimol/B1: 2.14594  Sterimol/B2: 3.44832  Sterimol/B3: 5.04292
  Sterimol/B4: 5.04651  Sterimol/L: 13.5781 
 
 Surface and Volume Properties
  Accessible surface: 438.412  Positive charged surface: 299.892  Negative charged surface: 129.315  Volume: 228.625
  Hydrophobic surface: 298.897  Hydrophilic surface: 139.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00571025
CHEMBLOCK-ZINC04698637