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ASINEX-ZINC05019220

 MMsINC code: MMs00437614
Type: Neutral
Formula: C18H30N2O3
SMILES:   O1CCN(CC1)CCCNCc1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C18H30N2O3/c1-3-22-17-7-6-16(14-18(17)23-4-2)15-19-8-5-9-20-10-12-21-13-11-20/h6-7,14,19H,3-5,8-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.449 g/mol  logS: -2.2717  SlogP: 2.5623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647362  Sterimol/B1: 2.46894  Sterimol/B2: 2.71796  Sterimol/B3: 5.46713
  Sterimol/B4: 8.36866  Sterimol/L: 19.8489 
 
 Surface and Volume Properties
  Accessible surface: 667.566  Positive charged surface: 549.868  Negative charged surface: 117.698  Volume: 340.125
  Hydrophobic surface: 573.014  Hydrophilic surface: 94.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00437615
ASINEX-ZINC05019220