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ENAMINE-ZINC04206614

 MMsINC code: MMs01534349
Type: Neutral
Formula: C13H22N+
SMILES:   [NH3+]C(C(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H21N/c1-9(2)11-5-7-12(8-6-11)13(14)10(3)4/h5-10,13H,14H2,1-4H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.326 g/mol  logS: -3.26052  SlogP: 2.8445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10998  Sterimol/B1: 2.87852  Sterimol/B2: 2.93037  Sterimol/B3: 4.37806
  Sterimol/B4: 5.21392  Sterimol/L: 13.4674 
 
 Surface and Volume Properties
  Accessible surface: 451.234  Positive charged surface: 337.972  Negative charged surface: 113.263  Volume: 230.625
  Hydrophobic surface: 323.061  Hydrophilic surface: 128.173
 
 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


MMs01534350
ENAMINE-ZINC04206614