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NCID-ZINC05600314

 MMsINC code: MMs02478933
Type: Ionized
Formula: C9H19N2+
SMILES:   [NH3+]C1C2C(CCC2N)CCC1
InChI:   InChI=1/C9H18N2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h6-9H,1-5,10-11H2/p+1/t6-,7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.88368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.265 g/mol  logS: -0.72151  SlogP: 0.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346273  Sterimol/B1: 2.32281  Sterimol/B2: 2.7435  Sterimol/B3: 3.81259
  Sterimol/B4: 6.2579  Sterimol/L: 8.91419 
 
 Surface and Volume Properties
  Accessible surface: 347.189  Positive charged surface: 310.633  Negative charged surface: 36.556  Volume: 170.75
  Hydrophobic surface: 253.576  Hydrophilic surface: 93.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02478931
NCID-ZINC05600314