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SIAL-ZINC04829989

 MMsINC code: MMs03926357
Type: Ionized
Formula: C10H20N+
SMILES:   [NH+](C)(C)C1CCCC=CCC1
InChI:   InChI=1/C10H19N/c1-11(2)10-8-6-4-3-5-7-9-10/h3-4,10H,5-9H2,1-2H3/p+1/b4-3-/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -0.8013  SlogP: 1.0198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247734  Sterimol/B1: 2.41324  Sterimol/B2: 3.63162  Sterimol/B3: 4.49775
  Sterimol/B4: 4.69219  Sterimol/L: 10.3433 
 
 Surface and Volume Properties
  Accessible surface: 369.629  Positive charged surface: 321.075  Negative charged surface: 48.5544  Volume: 189
  Hydrophobic surface: 297.808  Hydrophilic surface: 71.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03926356
SIAL-ZINC04829989