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ASINEX-ZINC04969159

 MMsINC code: MMs00418191
Type: Ionized
Formula: C14H29N2O2+
SMILES:   O1CCCC1C[NH2+]C(C(=O)N(C(C)C)C(C)C)C
InChI:   InChI=1/C14H28N2O2/c1-10(2)16(11(3)4)14(17)12(5)15-9-13-7-6-8-18-13/h10-13,15H,6-9H2,1-5H3/p+1/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.398 g/mol  logS: -1.73074  SlogP: 0.7627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15415  Sterimol/B1: 2.16559  Sterimol/B2: 3.82726  Sterimol/B3: 5.29186
  Sterimol/B4: 6.34513  Sterimol/L: 13.8903 
 
 Surface and Volume Properties
  Accessible surface: 530.161  Positive charged surface: 412.168  Negative charged surface: 117.993  Volume: 287
  Hydrophobic surface: 411.776  Hydrophilic surface: 118.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs00418190
ASINEX-ZINC04969159