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ENAMINE-ZINC04058130

 MMsINC code: MMs01530996
Type: Neutral
Formula: C19H25N2O3+
SMILES:   O1c2c(CC1(C)C)cccc2OCC(O)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C19H24N2O3/c1-19(2)10-14-6-5-8-17(18(14)24-19)23-13-16(22)12-20-11-15-7-3-4-9-21-15/h3-9,16,20,22H,10-13H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -2.52662  SlogP: 1.56477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350817  Sterimol/B1: 2.30821  Sterimol/B2: 2.45688  Sterimol/B3: 4.74827
  Sterimol/B4: 8.16812  Sterimol/L: 18.7874 
 
 Surface and Volume Properties
  Accessible surface: 641.41  Positive charged surface: 470.041  Negative charged surface: 171.369  Volume: 332.25
  Hydrophobic surface: 540.647  Hydrophilic surface: 100.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01530997
ENAMINE-ZINC04058130