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ANALYTICONDISCOVERY-ZINC08300198

 MMsINC code: MMs00041525
Type: Neutral
Formula: C20H28N2O3
SMILES:   O(C)c1cc(O)c(cc1)CN1CC(CC)C(CC1)CC(=O)NCC#C
InChI:   InChI=1/C20H28N2O3/c1-4-9-21-20(24)11-16-8-10-22(13-15(16)5-2)14-17-6-7-18(25-3)12-19(17)23/h1,6-7,12,15-16,23H,5,8-11,13-14H2,2-3H3,(H,21,24)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.2636  SlogP: 2.65481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112901  Sterimol/B1: 2.24338  Sterimol/B2: 2.64543  Sterimol/B3: 5.90368
  Sterimol/B4: 8.12344  Sterimol/L: 19.2063 
 
 Surface and Volume Properties
  Accessible surface: 630.945  Positive charged surface: 444.904  Negative charged surface: 186.041  Volume: 353.5
  Hydrophobic surface: 494.288  Hydrophilic surface: 136.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00041526
ANALYTICONDISCOVERY-ZINC08300198