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PUBCHEM-ZINC05140109

 MMsINC code: MMs03211916
Type: Neutral
Formula: C12H20N2
SMILES:   N(C(CC)CN(C)C)c1ccccc1
InChI:   InChI=1/C12H20N2/c1-4-11(10-14(2)3)13-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.306 g/mol  logS: -1.60821  SlogP: 2.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178468  Sterimol/B1: 2.49558  Sterimol/B2: 3.40628  Sterimol/B3: 3.63766
  Sterimol/B4: 6.48869  Sterimol/L: 12.4757 
 
 Surface and Volume Properties
  Accessible surface: 431.945  Positive charged surface: 336.224  Negative charged surface: 95.7207  Volume: 221.125
  Hydrophobic surface: 402.668  Hydrophilic surface: 29.277
 
 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


MMs03211917
PUBCHEM-ZINC05140109