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NIH-ZINC00237622

 MMsINC code: MMs02520643
Type: Neutral
Formula: C16H19NO
SMILES:   OC1CCCN(C1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H19NO/c18-15-8-4-10-17(12-15)11-14-7-3-6-13-5-1-2-9-16(13)14/h1-3,5-7,9,15,18H,4,8,10-12H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.48405  SlogP: 3.0629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133221  Sterimol/B1: 2.77525  Sterimol/B2: 3.10124  Sterimol/B3: 4.2003
  Sterimol/B4: 7.19953  Sterimol/L: 12.7094 
 
 Surface and Volume Properties
  Accessible surface: 463.708  Positive charged surface: 315.143  Negative charged surface: 140.592  Volume: 254.5
  Hydrophobic surface: 407.911  Hydrophilic surface: 55.797
 
 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


MMs02520644
NIH-ZINC00237622