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OAKWOOD-ZINC02732127

 MMsINC code: MMs02547842
Type: Neutral
Formula: C13H22N+
SMILES:   [NH3+]C(CC)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C13H21N/c1-4-10(3)11-6-8-12(9-7-11)13(14)5-2/h6-10,13H,4-5,14H2,1-3H3/p+1/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.326 g/mol  logS: -3.57397  SlogP: 2.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901237  Sterimol/B1: 2.52321  Sterimol/B2: 3.52447  Sterimol/B3: 3.62112
  Sterimol/B4: 4.96831  Sterimol/L: 14.1428 
 
 Surface and Volume Properties
  Accessible surface: 464.658  Positive charged surface: 344.549  Negative charged surface: 120.109  Volume: 230.75
  Hydrophobic surface: 349.189  Hydrophilic surface: 115.469
 
 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


MMs02547843
OAKWOOD-ZINC02732127