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NCID-ZINC01561668

 MMsINC code: MMs02223792
Type: Neutral
Formula: C15H24N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C15H24N2O2/c1-13-4-3-5-14(10-13)17-8-6-16(7-9-17)11-15(18)12-19-2/h3-5,10,15,18H,6-9,11-12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -1.77304  SlogP: 1.12432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379537  Sterimol/B1: 2.07454  Sterimol/B2: 3.26587  Sterimol/B3: 3.63565
  Sterimol/B4: 6.38886  Sterimol/L: 17.2723 
 
 Surface and Volume Properties
  Accessible surface: 538.731  Positive charged surface: 420.01  Negative charged surface: 118.721  Volume: 276
  Hydrophobic surface: 474.099  Hydrophilic surface: 64.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02223793
NCID-ZINC01561668