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ASINEX-ZINC04093455

 MMsINC code: MMs00302919
Type: Neutral
Formula: C19H26N2O3
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C)=C(CN2CCOCC2)C1=O
InChI:   InChI=1/C19H26N2O3/c1-4-21(5-2)15-6-7-16-14(3)17(19(22)24-18(16)12-15)13-20-8-10-23-11-9-20/h6-7,12H,4-5,8-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.428 g/mol  logS: -3.88219  SlogP: 2.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800268  Sterimol/B1: 2.22236  Sterimol/B2: 3.07789  Sterimol/B3: 5.3297
  Sterimol/B4: 5.93131  Sterimol/L: 16.5385 
 
 Surface and Volume Properties
  Accessible surface: 576.799  Positive charged surface: 427.751  Negative charged surface: 149.048  Volume: 332.75
  Hydrophobic surface: 457.016  Hydrophilic surface: 119.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00302920
ASINEX-ZINC04093455