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ASINEX-ZINC01795209

 MMsINC code: MMs00257692
Type: Ionized
Formula: C17H29N2O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccc(cc1)C)CCOC
InChI:   InChI=1/C17H28N2O3/c1-15-3-5-16(6-4-15)19-9-7-18(8-10-19)13-17(20)14-22-12-11-21-2/h3-6,17,20H,7-14H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -1.89129  SlogP: -0.27618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266343  Sterimol/B1: 2.91604  Sterimol/B2: 3.88113  Sterimol/B3: 4.00047
  Sterimol/B4: 4.83831  Sterimol/L: 20.7441 
 
 Surface and Volume Properties
  Accessible surface: 630.807  Positive charged surface: 521.624  Negative charged surface: 109.183  Volume: 328.5
  Hydrophobic surface: 560.227  Hydrophilic surface: 70.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00257691
ASINEX-ZINC01795209