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ENAMINE-ZINC06429212

 MMsINC code: MMs01663232
Type: Neutral
Formula: C17H29N2O3+
SMILES:   O(CC)c1ccc(NC(=O)C[NH2+]CCCOCCCC)cc1
InChI:   InChI=1/C17H28N2O3/c1-3-5-12-21-13-6-11-18-14-17(20)19-15-7-9-16(10-8-15)22-4-2/h7-10,18H,3-6,11-14H2,1-2H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -3.09572  SlogP: 1.794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00767457  Sterimol/B1: 2.45849  Sterimol/B2: 2.60749  Sterimol/B3: 2.68655
  Sterimol/B4: 5.21685  Sterimol/L: 25.7145 
 
 Surface and Volume Properties
  Accessible surface: 687.295  Positive charged surface: 530.212  Negative charged surface: 157.083  Volume: 332.625
  Hydrophobic surface: 553.783  Hydrophilic surface: 133.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01663233
ENAMINE-ZINC06429212