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CHEMBRIDGE-ZINC02823785

 MMsINC code: MMs00720198
Type: Neutral
Formula: C18H23NO
SMILES:   O(CCNC(CC)C)c1ccccc1-c1ccccc1
InChI:   InChI=1/C18H23NO/c1-3-15(2)19-13-14-20-18-12-8-7-11-17(18)16-9-5-4-6-10-16/h4-12,15,19H,3,13-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.48477  SlogP: 4.1205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982902  Sterimol/B1: 2.38253  Sterimol/B2: 4.7249  Sterimol/B3: 4.85957
  Sterimol/B4: 7.28616  Sterimol/L: 13.6211 
 
 Surface and Volume Properties
  Accessible surface: 539.372  Positive charged surface: 355.604  Negative charged surface: 178.77  Volume: 295.5
  Hydrophobic surface: 495.871  Hydrophilic surface: 43.501
 
 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


MMs00720199
CHEMBRIDGE-ZINC02823785