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IBS-ZINC00245975

 MMsINC code: MMs01733651
Type: Neutral
Formula: C18H21NO2
SMILES:   O(C(=O)C(c1ccccc1)c1ccccc1)CCN(C)C
InChI:   InChI=1/C18H21NO2/c1-19(2)13-14-21-18(20)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.36843  SlogP: 2.9233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157637  Sterimol/B1: 2.61111  Sterimol/B2: 4.02789  Sterimol/B3: 5.2075
  Sterimol/B4: 6.63889  Sterimol/L: 14.9227 
 
 Surface and Volume Properties
  Accessible surface: 546.829  Positive charged surface: 388.878  Negative charged surface: 157.951  Volume: 295.625
  Hydrophobic surface: 521.581  Hydrophilic surface: 25.248
 
 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


MMs01733652
IBS-ZINC00245975