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PUBCHEM-ZINC06548975

 MMsINC code: MMs03792000
Type: Ionized
Formula: C18H17N2O2+
SMILES:   Oc1cc2c(cc1O)CC[NH2+]C2c1nc2c(cc1)cccc2
InChI:   InChI=1/C18H16N2O2/c21-16-9-12-7-8-19-18(13(12)10-17(16)22)15-6-5-11-3-1-2-4-14(11)20-15/h1-6,9-10,18-19,21-22H,7-8H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.346 g/mol  logS: -3.07032  SlogP: 1.95037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158032  Sterimol/B1: 2.72637  Sterimol/B2: 4.79043  Sterimol/B3: 4.95629
  Sterimol/B4: 5.65829  Sterimol/L: 14.3408 
 
 Surface and Volume Properties
  Accessible surface: 519.582  Positive charged surface: 335.39  Negative charged surface: 179.264  Volume: 282.5
  Hydrophobic surface: 389.471  Hydrophilic surface: 130.111
 
 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:


MMs03791999
PUBCHEM-ZINC06548975