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KEYORGANICS-ZINC03128652

 MMsINC code: MMs02113147
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(C)c1cc(N2CCN(CC2)CC(O)c2ccccc2)ccc1
InChI:   InChI=1/C19H24N2O2/c1-23-18-9-5-8-17(14-18)21-12-10-20(11-13-21)15-19(22)16-6-3-2-4-7-16/h2-9,14,19,22H,10-13,15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.97476  SlogP: 2.6463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350248  Sterimol/B1: 2.79991  Sterimol/B2: 2.83085  Sterimol/B3: 4.09502
  Sterimol/B4: 5.10124  Sterimol/L: 19.7251 
 
 Surface and Volume Properties
  Accessible surface: 589.138  Positive charged surface: 418.093  Negative charged surface: 171.045  Volume: 320.5
  Hydrophobic surface: 528.885  Hydrophilic surface: 60.253
 
 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


MMs02113148
KEYORGANICS-ZINC03128652