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ASINEX-ZINC00299587

 MMsINC code: MMs00113195
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(C)c1cc(OC)ccc1CN1CCC(CC1)C(=O)NC(C)(C)C
InChI:   InChI=1/C19H30N2O3/c1-19(2,3)20-18(22)14-8-10-21(11-9-14)13-15-6-7-16(23-4)12-17(15)24-5/h6-7,12,14H,8-11,13H2,1-5H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -2.82015  SlogP: 3.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121806  Sterimol/B1: 4.09494  Sterimol/B2: 4.64973  Sterimol/B3: 4.90109
  Sterimol/B4: 5.41867  Sterimol/L: 17.517 
 
 Surface and Volume Properties
  Accessible surface: 617.937  Positive charged surface: 490.026  Negative charged surface: 127.911  Volume: 345.75
  Hydrophobic surface: 523.93  Hydrophilic surface: 94.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00113196
ASINEX-ZINC00299587