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ASINEX-ZINC00239321

 MMsINC code: MMs00096745
Type: Neutral
Formula: C17H28N2O
SMILES:   O(CC)c1ccc(cc1)CN1CCN(CC1)C(CC)C
InChI:   InChI=1/C17H28N2O/c1-4-15(3)19-12-10-18(11-13-19)14-16-6-8-17(9-7-16)20-5-2/h6-9,15H,4-5,10-14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.424 g/mol  logS: -2.53684  SlogP: 3.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988713  Sterimol/B1: 2.45358  Sterimol/B2: 3.1354  Sterimol/B3: 5.59115
  Sterimol/B4: 5.75128  Sterimol/L: 17.0731 
 
 Surface and Volume Properties
  Accessible surface: 563.694  Positive charged surface: 430.927  Negative charged surface: 132.767  Volume: 306.375
  Hydrophobic surface: 484.353  Hydrophilic surface: 79.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00096746
ASINEX-ZINC00239321