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ENAMINE-ZINC02023248

 MMsINC code: MMs01247564
Type: Tautomer
Formula: C11H18N2
SMILES:   N(C)(C)c1ccc(cc1)CNCC
InChI:   InChI=1/C11H18N2/c1-4-12-9-10-5-7-11(8-6-10)13(2)3/h5-8,12H,4,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.279 g/mol  logS: -1.38  SlogP: 2.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622806  Sterimol/B1: 2.08117  Sterimol/B2: 3.6311  Sterimol/B3: 3.63605
  Sterimol/B4: 4.33897  Sterimol/L: 14.3309 
 
 Surface and Volume Properties
  Accessible surface: 435.412  Positive charged surface: 345.952  Negative charged surface: 89.4607  Volume: 205.5
  Hydrophobic surface: 390.31  Hydrophilic surface: 45.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01247563
ENAMINE-ZINC02023248