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PUBCHEM-ZINC05821892

 MMsINC code: MMs03400907
Type: Neutral
Formula: C12H19N
SMILES:   NC(Cc1ccccc1)CCCC
InChI:   InChI=1/C12H19N/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,13H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.67069  SlogP: 2.74657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727312  Sterimol/B1: 2.14033  Sterimol/B2: 3.61617  Sterimol/B3: 3.66798
  Sterimol/B4: 4.10293  Sterimol/L: 14.7726 
 
 Surface and Volume Properties
  Accessible surface: 430.034  Positive charged surface: 298.208  Negative charged surface: 131.826  Volume: 207.5
  Hydrophobic surface: 368.701  Hydrophilic surface: 61.333
 
 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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Ions/Tautomers related molecules


MMs03400908
PUBCHEM-ZINC05821892