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PUBCHEM-ZINC06548975

 MMsINC code: MMs03791999
Type: Neutral
Formula: C18H16N2O2
SMILES:   Oc1cc2c(cc1O)CCNC2c1nc2c(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/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -3.09471  SlogP: 2.97657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180758  Sterimol/B1: 3.3361  Sterimol/B2: 4.47026  Sterimol/B3: 4.65511
  Sterimol/B4: 5.64247  Sterimol/L: 13.4843 
 
 Surface and Volume Properties
  Accessible surface: 523.07  Positive charged surface: 329.31  Negative charged surface: 188.476  Volume: 279.75
  Hydrophobic surface: 397.11  Hydrophilic surface: 125.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03792000
PUBCHEM-ZINC06548975