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IBS-ZINC02250346

 MMsINC code: MMs01815180
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C(=O)c1ccccc1)C1(CC(N(CC1C)C)C)C#C
InChI:   InChI=1/C17H21NO2/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15/h1,6-10,13-14H,11-12H2,2-4H3/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.66451  SlogP: 2.57551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105668  Sterimol/B1: 2.3153  Sterimol/B2: 2.56336  Sterimol/B3: 5.99368
  Sterimol/B4: 7.56229  Sterimol/L: 15.1233 
 
 Surface and Volume Properties
  Accessible surface: 523.032  Positive charged surface: 336.475  Negative charged surface: 186.557  Volume: 284.375
  Hydrophobic surface: 464.663  Hydrophilic surface: 58.369
 
 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


MMs01815181
IBS-ZINC02250346