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PUBCHEM-ZINC03702817

 MMsINC code: MMs03049688
Type: Neutral
Formula: C17H19NO
SMILES:   Oc1cc2c(cc1)C(NCC2)c1cccc(C)c1C
InChI:   InChI=1/C17H19NO/c1-11-4-3-5-15(12(11)2)17-16-7-6-14(19)10-13(16)8-9-18-17/h3-7,10,17-19H,8-9H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.345 g/mol  logS: -3.66304  SlogP: 3.33961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939004  Sterimol/B1: 2.97181  Sterimol/B2: 3.55459  Sterimol/B3: 4.28667
  Sterimol/B4: 5.37523  Sterimol/L: 13.5373 
 
 Surface and Volume Properties
  Accessible surface: 475.022  Positive charged surface: 311.26  Negative charged surface: 163.763  Volume: 260.25
  Hydrophobic surface: 407.625  Hydrophilic surface: 67.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03049689
PUBCHEM-ZINC03702817