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CHEMDIV-ZINC00459226

 MMsINC code: MMs00853707
Type: Ionized
Formula: C20H29N2O3+
SMILES:   Oc1ccc2n(C)c(C)c(c2c1C[NH+]1CCC(CC1)C)C(OCC)=O
InChI:   InChI=1/C20H28N2O3/c1-5-25-20(24)18-14(3)21(4)16-6-7-17(23)15(19(16)18)12-22-10-8-13(2)9-11-22/h6-7,13,23H,5,8-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.463 g/mol  logS: -3.3456  SlogP: 2.80942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148546  Sterimol/B1: 2.39063  Sterimol/B2: 2.82948  Sterimol/B3: 4.86652
  Sterimol/B4: 11.4441  Sterimol/L: 14.6726 
 
 Surface and Volume Properties
  Accessible surface: 601.766  Positive charged surface: 465.706  Negative charged surface: 133.277  Volume: 353.125
  Hydrophobic surface: 495.624  Hydrophilic surface: 106.142
 
 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:


MMs00853706
CHEMDIV-ZINC00459226