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OAKWOOD-ZINC04298909

 MMsINC code: MMs02552492
Type: Neutral
Formula: C13H22N+
SMILES:   [NH3+]C(CC)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H21N/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9,12H,5,14H2,1-4H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.326 g/mol  logS: -3.57397  SlogP: 2.7726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106883  Sterimol/B1: 2.88953  Sterimol/B2: 3.40969  Sterimol/B3: 4.15116
  Sterimol/B4: 4.27173  Sterimol/L: 13.322 
 
 Surface and Volume Properties
  Accessible surface: 446.548  Positive charged surface: 333.246  Negative charged surface: 113.302  Volume: 231.625
  Hydrophobic surface: 326.506  Hydrophilic surface: 120.042
 
 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


MMs02552493
OAKWOOD-ZINC04298909