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CHEMBLOCK-ZINC00036310

 MMsINC code: MMs00487428
Type: Ionized
Formula: C18H23N2O2+
SMILES:   O(CC)c1cc2c(cc1OCC)CC[NH2+]C2c1cccnc1
InChI:   InChI=1/C18H22N2O2/c1-3-21-16-10-13-7-9-20-18(14-6-5-8-19-12-14)15(13)11-17(16)22-4-2/h5-6,8,10-12,18,20H,3-4,7,9H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.5498  SlogP: 2.18337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948894  Sterimol/B1: 3.45317  Sterimol/B2: 4.01699  Sterimol/B3: 5.044
  Sterimol/B4: 7.4283  Sterimol/L: 15.0177 
 
 Surface and Volume Properties
  Accessible surface: 579.648  Positive charged surface: 456.252  Negative charged surface: 123.396  Volume: 309.875
  Hydrophobic surface: 475.784  Hydrophilic surface: 103.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00487427
CHEMBLOCK-ZINC00036310