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ENAMINE-ZINC02639130

 MMsINC code: MMs01267859
Type: Ionized
Formula: C18H23N2O2+
SMILES:   Oc1ccc(N2CC[NH+](CC2)CC(O)c2ccccc2)cc1
InChI:   InChI=1/C18H22N2O2/c21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)14-18(22)15-4-2-1-3-5-15/h1-9,18,21-22H,10-14H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.53804  SlogP: 0.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384474  Sterimol/B1: 2.50346  Sterimol/B2: 3.57759  Sterimol/B3: 4.0719
  Sterimol/B4: 4.23856  Sterimol/L: 18.9692 
 
 Surface and Volume Properties
  Accessible surface: 571.314  Positive charged surface: 392.729  Negative charged surface: 178.585  Volume: 307.25
  Hydrophobic surface: 461.224  Hydrophilic surface: 110.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01267858
ENAMINE-ZINC02639130