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NCID-ZINC04974536

 MMsINC code: MMs02422563
Type: Ionized
Formula: C9H18N+
SMILES:   [NH3+]C(C1CC1C)C1CC1C
InChI:   InChI=1/C9H17N/c1-5-3-7(5)9(10)8-4-6(8)2/h5-9H,3-4,10H2,1-2H3/p+1/t5-,6+,7-,8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.25 g/mol  logS: -1.54537  SlogP: 0.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142344  Sterimol/B1: 3.00061  Sterimol/B2: 3.13426  Sterimol/B3: 3.69498
  Sterimol/B4: 4.28384  Sterimol/L: 10.729 
 
 Surface and Volume Properties
  Accessible surface: 366.234  Positive charged surface: 292.663  Negative charged surface: 73.5714  Volume: 174.25
  Hydrophobic surface: 279.389  Hydrophilic surface: 86.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02422561
NCID-ZINC04974536