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NCID-ZINC01697818

 MMsINC code: MMs02328276
Type: Neutral
Formula: C12H26N+
SMILES:   [NH3+]C1CCC(CC1)CC(CCC)C
InChI:   InChI=1/C12H25N/c1-3-4-10(2)9-11-5-7-12(13)8-6-11/h10-12H,3-9,13H2,1-2H3/p+1/t10-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.347 g/mol  logS: -3.81997  SlogP: 2.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128163  Sterimol/B1: 2.33148  Sterimol/B2: 3.31321  Sterimol/B3: 3.57931
  Sterimol/B4: 6.38754  Sterimol/L: 13.0281 
 
 Surface and Volume Properties
  Accessible surface: 448.265  Positive charged surface: 376.682  Negative charged surface: 71.5824  Volume: 227.875
  Hydrophobic surface: 348.446  Hydrophilic surface: 99.819
 
 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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Ions/Tautomers related molecules


MMs02328277
NCID-ZINC01697818