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CHEMDIV-ZINC00212723

 MMsINC code: MMs00840970
Type: Ionized
Formula: C20H34N2O3+2
SMILES:   O1C(C[NH+](CC1C)C1CC[NH+](CC1)Cc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C20H32N2O3/c1-15-12-22(13-16(2)25-15)18-7-9-21(10-8-18)14-17-5-6-19(23-3)20(11-17)24-4/h5-6,11,15-16,18H,7-10,12-14H2,1-4H3/p+2/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.503 g/mol  logS: -2.70448  SlogP: 0.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131234  Sterimol/B1: 2.17243  Sterimol/B2: 4.17697  Sterimol/B3: 5.40485
  Sterimol/B4: 7.12138  Sterimol/L: 16.9514 
 
 Surface and Volume Properties
  Accessible surface: 655.905  Positive charged surface: 559.869  Negative charged surface: 96.0361  Volume: 369.875
  Hydrophobic surface: 566.571  Hydrophilic surface: 89.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00840969
CHEMDIV-ZINC00212723