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ENAMINE-ZINC05788602

 MMsINC code: MMs01638879
Type: Neutral
Formula: C21H35NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C21H35NO2/c1-15(2)20-11-10-16(3)12-21(20)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-9,15-17,19-23H,10-14H2,1-4H3/t16-,17-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.516 g/mol  logS: -4.61126  SlogP: 4.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813465  Sterimol/B1: 2.15398  Sterimol/B2: 3.86081  Sterimol/B3: 4.17185
  Sterimol/B4: 9.08239  Sterimol/L: 17.1268 
 
 Surface and Volume Properties
  Accessible surface: 654.678  Positive charged surface: 459.578  Negative charged surface: 195.1  Volume: 371.125
  Hydrophobic surface: 535.976  Hydrophilic surface: 118.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01638880
ENAMINE-ZINC05788602