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PHARMEK-ZINC00134444

 MMsINC code: MMs02617616
Type: Neutral
Formula: C19H22N2O2
SMILES:   O1CCN(CC1)CC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H22N2O2/c22-15(13-20-9-11-23-12-10-20)14-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,15,22H,9-14H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.4023  SlogP: 2.754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085897  Sterimol/B1: 3.13085  Sterimol/B2: 3.14377  Sterimol/B3: 4.4095
  Sterimol/B4: 8.6861  Sterimol/L: 15.0124 
 
 Surface and Volume Properties
  Accessible surface: 566.693  Positive charged surface: 380.979  Negative charged surface: 174.857  Volume: 313.125
  Hydrophobic surface: 523.23  Hydrophilic surface: 43.463
 
 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


MMs02617617
PHARMEK-ZINC00134444