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IBS-ZINC02203417

 MMsINC code: MMs01801497
Type: Ionized
Formula: C21H38N2O2+2
SMILES:   O1CCC(CC1(C)C)(C[NH+](C)C)C[NH2+]Cc1ccc(OC(C)C)cc1
InChI:   InChI=1/C21H36N2O2/c1-17(2)25-19-9-7-18(8-10-19)13-22-15-21(16-23(5)6)11-12-24-20(3,4)14-21/h7-10,17,22H,11-16H2,1-6H3/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.547 g/mol  logS: -2.97962  SlogP: 1.5235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706134  Sterimol/B1: 2.8445  Sterimol/B2: 4.91594  Sterimol/B3: 4.99728
  Sterimol/B4: 5.50257  Sterimol/L: 18.3725 
 
 Surface and Volume Properties
  Accessible surface: 681.017  Positive charged surface: 535.946  Negative charged surface: 145.071  Volume: 393.25
  Hydrophobic surface: 537.496  Hydrophilic surface: 143.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs01801496
IBS-ZINC02203417