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NCID-ZINC01755792

 MMsINC code: MMs02364529
Type: Tautomer
Formula: C13H21N
SMILES:   N(Cc1ccc(cc1)C(C)(C)C)(C)C
InChI:   InChI=1/C13H21N/c1-13(2,3)12-8-6-11(7-9-12)10-14(4)5/h6-9H,10H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -3.27591  SlogP: 3.3121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948487  Sterimol/B1: 2.23258  Sterimol/B2: 3.13023  Sterimol/B3: 4.29812
  Sterimol/B4: 4.77652  Sterimol/L: 13.0776 
 
 Surface and Volume Properties
  Accessible surface: 439.62  Positive charged surface: 338.357  Negative charged surface: 101.263  Volume: 225.5
  Hydrophobic surface: 377.939  Hydrophilic surface: 61.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02364528
NCID-ZINC01755792