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CHEMBLOCK-ZINC00705292

 MMsINC code: MMs00506406
Type: Neutral
Formula: C23H29NO2
SMILES:   O(C(=O)c1ccccc1)C1(CC(N(CC1C)C(C)C)C)c1ccccc1
InChI:   InChI=1/C23H29NO2/c1-17(2)24-16-18(3)23(15-19(24)4,21-13-9-6-10-14-21)26-22(25)20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3/t18-,19+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -5.16818  SlogP: 5.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274903  Sterimol/B1: 2.25345  Sterimol/B2: 6.40846  Sterimol/B3: 7.14257
  Sterimol/B4: 7.31979  Sterimol/L: 13.4132 
 
 Surface and Volume Properties
  Accessible surface: 608.807  Positive charged surface: 376.865  Negative charged surface: 231.943  Volume: 368.875
  Hydrophobic surface: 524.916  Hydrophilic surface: 83.891
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00506407
CHEMBLOCK-ZINC00705292