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ASINEX-ZINC00300120

 MMsINC code: MMs00113490
Type: Neutral
Formula: C16H19NO
SMILES:   o1cccc1CNC(CC=C)c1ccc(cc1)C
InChI:   InChI=1/C16H19NO/c1-3-5-16(14-9-7-13(2)8-10-14)17-12-15-6-4-11-18-15/h3-4,6-11,16-17H,1,5,12H2,2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.81037  SlogP: 4.35692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102807  Sterimol/B1: 3.05128  Sterimol/B2: 3.94318  Sterimol/B3: 4.12106
  Sterimol/B4: 6.2644  Sterimol/L: 14.5066 
 
 Surface and Volume Properties
  Accessible surface: 509.833  Positive charged surface: 294.18  Negative charged surface: 215.653  Volume: 262.125
  Hydrophobic surface: 451.928  Hydrophilic surface: 57.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00113491
ASINEX-ZINC00300120