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IBS-ZINC02203419

 MMsINC code: MMs01801499
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8717 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: 0.0816679  Sterimol/B1: 3.39359  Sterimol/B2: 3.89561  Sterimol/B3: 4.2407
  Sterimol/B4: 6.39261  Sterimol/L: 18.3983 
 
 Surface and Volume Properties
  Accessible surface: 673.313  Positive charged surface: 530.215  Negative charged surface: 143.099  Volume: 396.125
  Hydrophobic surface: 540.219  Hydrophilic surface: 133.094
 
 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:


MMs01801498
IBS-ZINC02203419