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PUBCHEM-ZINC06491535

 MMsINC code: MMs03765161
Type: Neutral
Formula: C17H15NO
SMILES:   O=C(C(N)C)c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C17H15NO/c1-11(18)17(19)14-8-9-16-13(10-14)7-6-12-4-2-3-5-15(12)16/h2-11H,18H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.313 g/mol  logS: -5.46412  SlogP: 3.5229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289195  Sterimol/B1: 2.19571  Sterimol/B2: 3.50689  Sterimol/B3: 4.01726
  Sterimol/B4: 5.76663  Sterimol/L: 15.1481 
 
 Surface and Volume Properties
  Accessible surface: 474.573  Positive charged surface: 253.25  Negative charged surface: 200.809  Volume: 253.5
  Hydrophobic surface: 364.972  Hydrophilic surface: 109.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03765162
PUBCHEM-ZINC06491535