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CHEMBRIDGE-ZINC03632824

 MMsINC code: MMs00753991
Type: Ionized
Formula: C18H27N2O3+
SMILES:   Oc1ccc2n(C)c(C)c(c2c1C[NH+](CC)CC)C(OCC)=O
InChI:   InChI=1/C18H26N2O3/c1-6-20(7-2)11-13-15(21)10-9-14-17(13)16(12(4)19(14)5)18(22)23-8-3/h9-10,21H,6-8,11H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -2.73065  SlogP: 2.41932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209746  Sterimol/B1: 2.47357  Sterimol/B2: 5.87614  Sterimol/B3: 5.97711
  Sterimol/B4: 6.43853  Sterimol/L: 13.1228 
 
 Surface and Volume Properties
  Accessible surface: 559.22  Positive charged surface: 421.252  Negative charged surface: 135.349  Volume: 331.25
  Hydrophobic surface: 443.133  Hydrophilic surface: 116.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00753990
CHEMBRIDGE-ZINC03632824