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ACDBLOCKS-ZINC01322934

 MMsINC code: MMs00000285
Type: Neutral
Formula: C17H26N+
SMILES:   [NH2+]1C(c2c(cccc2)C(CC12CCCCC2)C)C
InChI:   InChI=1/C17H25N/c1-13-12-17(10-6-3-7-11-17)18-14(2)16-9-5-4-8-15(13)16/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3/p+1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.402 g/mol  logS: -3.8002  SlogP: 3.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204851  Sterimol/B1: 2.11003  Sterimol/B2: 3.05605  Sterimol/B3: 4.74277
  Sterimol/B4: 7.25327  Sterimol/L: 13.4177 
 
 Surface and Volume Properties
  Accessible surface: 472.281  Positive charged surface: 345.998  Negative charged surface: 126.283  Volume: 277.375
  Hydrophobic surface: 424.764  Hydrophilic surface: 47.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00000286
ACDBLOCKS-ZINC01322934