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ENAMINE-ZINC00035947

 MMsINC code: MMs01222094
Type: Neutral
Formula: C18H24N2O2
SMILES:   O(CC(O)CN1CCN(CC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H24N2O2/c1-19-8-10-20(11-9-19)13-17(21)14-22-18-7-6-15-4-2-3-5-16(15)12-18/h2-7,12,17,21H,8-11,13-14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -3.05522  SlogP: 1.8269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253566  Sterimol/B1: 3.06488  Sterimol/B2: 3.42547  Sterimol/B3: 3.88165
  Sterimol/B4: 4.78778  Sterimol/L: 19.8372 
 
 Surface and Volume Properties
  Accessible surface: 589.412  Positive charged surface: 430.041  Negative charged surface: 147.409  Volume: 308
  Hydrophobic surface: 536.994  Hydrophilic surface: 52.418
 
 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


MMs01222095
ENAMINE-ZINC00035947