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ASINEX-ZINC04488563

 MMsINC code: MMs00342314
Type: Neutral
Formula: C15H24N2O2
SMILES:   O1CCN(CC1)CCNCc1cc(OCC)ccc1
InChI:   InChI=1/C15H24N2O2/c1-2-19-15-5-3-4-14(12-15)13-16-6-7-17-8-10-18-11-9-17/h3-5,12,16H,2,6-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -1.69234  SlogP: 1.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369166  Sterimol/B1: 2.39161  Sterimol/B2: 3.1283  Sterimol/B3: 3.60722
  Sterimol/B4: 6.52354  Sterimol/L: 18.1733 
 
 Surface and Volume Properties
  Accessible surface: 558.759  Positive charged surface: 446.379  Negative charged surface: 112.379  Volume: 280.125
  Hydrophobic surface: 491.579  Hydrophilic surface: 67.18
 
 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


MMs00342315
ASINEX-ZINC04488563