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ENAMINE-ZINC06202118

 MMsINC code: MMs01659589
Type: Ionized
Formula: C19H30NO2+
SMILES:   O(CC(O)C[NH+]1CC2(CC(CC1C2)(C)C)C)c1ccccc1
InChI:   InChI=1/C19H29NO2/c1-18(2)9-15-10-19(3,13-18)14-20(15)11-16(21)12-22-17-7-5-4-6-8-17/h4-8,15-16,21H,9-14H2,1-3H3/p+1/t15-,16+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.454 g/mol  logS: -3.51952  SlogP: 1.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689788  Sterimol/B1: 2.43631  Sterimol/B2: 2.77216  Sterimol/B3: 5.41744
  Sterimol/B4: 6.93539  Sterimol/L: 16.9023 
 
 Surface and Volume Properties
  Accessible surface: 576.737  Positive charged surface: 423.213  Negative charged surface: 153.525  Volume: 332.875
  Hydrophobic surface: 489.375  Hydrophilic surface: 87.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01659588
ENAMINE-ZINC06202118