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PUBCHEM-ZINC06391039

 MMsINC code: MMs03702762
Type: Ionized
Formula: C15H17N2O2+
SMILES:   Oc1cc2c(cc1O)CC[NH2+]C2c1ncc(cc1)C
InChI:   InChI=1/C15H16N2O2/c1-9-2-3-12(17-8-9)15-11-7-14(19)13(18)6-10(11)4-5-16-15/h2-3,6-8,15-16,18-19H,4-5H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.313 g/mol  logS: -1.38411  SlogP: 1.10559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134188  Sterimol/B1: 2.37501  Sterimol/B2: 4.42188  Sterimol/B3: 4.52088
  Sterimol/B4: 6.15879  Sterimol/L: 13.4004 
 
 Surface and Volume Properties
  Accessible surface: 482.388  Positive charged surface: 342.069  Negative charged surface: 140.319  Volume: 252.75
  Hydrophobic surface: 356.7  Hydrophilic surface: 125.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03702761
PUBCHEM-ZINC06391039