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IBS-ZINC04011834

 MMsINC code: MMs01874180
Type: Neutral
Formula: C21H25NO2
SMILES:   O(C(=O)c1ccccc1)C1(CC(N(CC1C)C)C)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-16-15-22(3)17(2)14-21(16,19-12-8-5-9-13-19)24-20(23)18-10-6-4-7-11-18/h4-13,16-17H,14-15H2,1-3H3/t16-,17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.51376  SlogP: 4.4105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262239  Sterimol/B1: 2.75634  Sterimol/B2: 3.25363  Sterimol/B3: 5.69056
  Sterimol/B4: 9.478  Sterimol/L: 12.7584 
 
 Surface and Volume Properties
  Accessible surface: 551.237  Positive charged surface: 361.84  Negative charged surface: 189.397  Volume: 334.125
  Hydrophobic surface: 509.081  Hydrophilic surface: 42.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01874181
IBS-ZINC04011834