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PUBCHEM-ZINC03632924

 MMsINC code: MMs03028392
Type: Neutral
Formula: C12H19N
SMILES:   N(C(Cc1ccc(cc1)CC)C)C
InChI:   InChI=1/C12H19N/c1-4-11-5-7-12(8-6-11)9-10(2)13-3/h5-8,10,13H,4,9H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.5032  SlogP: 2.39934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979332  Sterimol/B1: 3.18393  Sterimol/B2: 3.53272  Sterimol/B3: 3.549
  Sterimol/B4: 4.66129  Sterimol/L: 13.4809 
 
 Surface and Volume Properties
  Accessible surface: 425.097  Positive charged surface: 308.607  Negative charged surface: 116.491  Volume: 209
  Hydrophobic surface: 371.676  Hydrophilic surface: 53.421
 
 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


MMs03028393
PUBCHEM-ZINC03632924