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ASINEX-ZINC02273485

 MMsINC code: MMs00267146
Type: Neutral
Formula: C20H32N2O3
SMILES:   O(C)c1cc(ccc1OC)CN(C(=O)CC)C1CC(N(CC1C)C)C
InChI:   InChI=1/C20H32N2O3/c1-7-20(23)22(17-10-15(3)21(4)12-14(17)2)13-16-8-9-18(24-5)19(11-16)25-6/h8-9,11,14-15,17H,7,10,12-13H2,1-6H3/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.487 g/mol  logS: -2.71416  SlogP: 3.4375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186255  Sterimol/B1: 2.27947  Sterimol/B2: 3.13102  Sterimol/B3: 5.5863
  Sterimol/B4: 10.267  Sterimol/L: 14.4171 
 
 Surface and Volume Properties
  Accessible surface: 623.022  Positive charged surface: 500.259  Negative charged surface: 122.762  Volume: 364
  Hydrophobic surface: 526.411  Hydrophilic surface: 96.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00267147
ASINEX-ZINC02273485