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CHEMBRIDGE-ZINC04988579

 MMsINC code: MMs00820755
Type: Neutral
Formula: C18H23NO
SMILES:   O(C)c1c2c(cccc2)c(cc1)CN(CC(C)=C)CC
InChI:   InChI=1/C18H23NO/c1-5-19(12-14(2)3)13-15-10-11-18(20-4)17-9-7-6-8-16(15)17/h6-11H,2,5,12-13H2,1,3-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.02498  SlogP: 4.5128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136449  Sterimol/B1: 2.16409  Sterimol/B2: 3.55017  Sterimol/B3: 5.84796
  Sterimol/B4: 6.73897  Sterimol/L: 13.6748 
 
 Surface and Volume Properties
  Accessible surface: 524.309  Positive charged surface: 351.801  Negative charged surface: 164.458  Volume: 292.125
  Hydrophobic surface: 459.583  Hydrophilic surface: 64.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00820756
CHEMBRIDGE-ZINC04988579