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ENAMINE-ZINC04218310

 MMsINC code: MMs01535236
Type: Tautomer
Formula: C11H18N2
SMILES:   n1(cccc1C1NCCCCC1)C
InChI:   InChI=1/C11H18N2/c1-13-9-5-7-11(13)10-6-3-2-4-8-12-10/h5,7,9-10,12H,2-4,6,8H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.279 g/mol  logS: -0.57145  SlogP: 2.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175086  Sterimol/B1: 2.05898  Sterimol/B2: 3.48648  Sterimol/B3: 3.93427
  Sterimol/B4: 5.84044  Sterimol/L: 11.5496 
 
 Surface and Volume Properties
  Accessible surface: 393.061  Positive charged surface: 295.669  Negative charged surface: 97.3912  Volume: 197
  Hydrophobic surface: 356.816  Hydrophilic surface: 36.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01535235
ENAMINE-ZINC04218310