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PUBCHEM-ZINC02027684

 MMsINC code: MMs02857958
Type: Neutral
Formula: C12H19N
SMILES:   N(C(C)c1ccccc1)C(CC)C
InChI:   InChI=1/C12H19N/c1-4-10(2)13-11(3)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.30878  SlogP: 3.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174058  Sterimol/B1: 2.18076  Sterimol/B2: 3.33282  Sterimol/B3: 4.22287
  Sterimol/B4: 5.53921  Sterimol/L: 12.3011 
 
 Surface and Volume Properties
  Accessible surface: 421.263  Positive charged surface: 271.183  Negative charged surface: 150.079  Volume: 210.25
  Hydrophobic surface: 359.995  Hydrophilic surface: 61.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02857959
PUBCHEM-ZINC02027684