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IBS-ZINC04833476

 MMsINC code: MMs01899443
Type: Ionized
Formula: C17H29N2O3+
SMILES:   O(CC(C[NH+]1CCN(CC1)C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C17H28N2O3/c1-14(12-19-10-8-18(2)9-11-19)13-22-17-15(20-3)6-5-7-16(17)21-4/h5-7,14H,8-13H2,1-4H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -1.85979  SlogP: 0.549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553056  Sterimol/B1: 2.23558  Sterimol/B2: 4.27904  Sterimol/B3: 4.6453
  Sterimol/B4: 7.43911  Sterimol/L: 17.5846 
 
 Surface and Volume Properties
  Accessible surface: 604.518  Positive charged surface: 533.297  Negative charged surface: 71.221  Volume: 328.625
  Hydrophobic surface: 560.523  Hydrophilic surface: 43.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01899442
IBS-ZINC04833476