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CHEMDIV-ZINC02451062

 MMsINC code: MMs00875782
Type: Neutral
Formula: C15H24N2O2
SMILES:   O(Cc1ccccc1)CC(O)CN1CCN(CC1)C
InChI:   InChI=1/C15H24N2O2/c1-16-7-9-17(10-8-16)11-15(18)13-19-12-14-5-3-2-4-6-14/h2-6,15,18H,7-13H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -1.24316  SlogP: 1.0779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546664  Sterimol/B1: 2.63994  Sterimol/B2: 3.42659  Sterimol/B3: 3.81997
  Sterimol/B4: 5.07822  Sterimol/L: 17.8531 
 
 Surface and Volume Properties
  Accessible surface: 554.652  Positive charged surface: 438.467  Negative charged surface: 116.186  Volume: 279
  Hydrophobic surface: 497.166  Hydrophilic surface: 57.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00875783
CHEMDIV-ZINC02451062