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ASINEX-ZINC04854720

 MMsINC code: MMs00383596
Type: Ionized
Formula: C17H29N2O3+
SMILES:   O(CC(O)CN1CC[NH+](CC1)CCO)c1cc(ccc1C)C
InChI:   InChI=1/C17H28N2O3/c1-14-3-4-15(2)17(11-14)22-13-16(21)12-19-7-5-18(6-8-19)9-10-20/h3-4,11,16,20-21H,5-10,12-13H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -1.5848  SlogP: -0.76406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388753  Sterimol/B1: 2.14401  Sterimol/B2: 3.52008  Sterimol/B3: 4.12612
  Sterimol/B4: 7.58498  Sterimol/L: 18.9074 
 
 Surface and Volume Properties
  Accessible surface: 613.112  Positive charged surface: 482.398  Negative charged surface: 130.714  Volume: 326.625
  Hydrophobic surface: 514.346  Hydrophilic surface: 98.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00383595
ASINEX-ZINC04854720