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ASINEX-ZINC04011752

 MMsINC code: MMs00296182
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6417 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: 0.117517  Sterimol/B1: 2.43043  Sterimol/B2: 2.4509  Sterimol/B3: 6.52037
  Sterimol/B4: 6.75005  Sterimol/L: 15.1227 
 
 Surface and Volume Properties
  Accessible surface: 522.158  Positive charged surface: 332.318  Negative charged surface: 189.84  Volume: 286.875
  Hydrophobic surface: 465.73  Hydrophilic surface: 56.428
 
 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


MMs00296183
ASINEX-ZINC04011752