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FDA-ZINC00013347

 MMsINC code: MMs01725014
Type: Ionized
Formula: C16H26N3O+
SMILES:   O=C(N(C(C[NH+]1CCCCC1)C)c1ncccc1)CC
InChI:   InChI=1/C16H25N3O/c1-3-16(20)19(15-9-5-6-10-17-15)14(2)13-18-11-7-4-8-12-18/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.404 g/mol  logS: -1.69809  SlogP: 1.2819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297149  Sterimol/B1: 2.70217  Sterimol/B2: 3.61359  Sterimol/B3: 6.20659
  Sterimol/B4: 6.93601  Sterimol/L: 12.718 
 
 Surface and Volume Properties
  Accessible surface: 505.099  Positive charged surface: 377.045  Negative charged surface: 128.054  Volume: 297.875
  Hydrophobic surface: 430.729  Hydrophilic surface: 74.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01725013
FDA-ZINC00013347