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ENAMINE-ZINC04207198

 MMsINC code: MMs01534793
Type: Neutral
Formula: C13H22N+
SMILES:   [NH3+]C(C(C)C)c1ccc(cc1)CCC
InChI:   InChI=1/C13H21N/c1-4-5-11-6-8-12(9-7-11)13(14)10(2)3/h6-10,13H,4-5,14H2,1-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.326 g/mol  logS: -3.26052  SlogP: 2.67357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864166  Sterimol/B1: 3.40864  Sterimol/B2: 3.71273  Sterimol/B3: 4.0613
  Sterimol/B4: 4.12085  Sterimol/L: 14.6873 
 
 Surface and Volume Properties
  Accessible surface: 460.837  Positive charged surface: 344.865  Negative charged surface: 115.972  Volume: 231.125
  Hydrophobic surface: 348.532  Hydrophilic surface: 112.305
 
 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


MMs01534794
ENAMINE-ZINC04207198