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PUBCHEM-ZINC01845072

 MMsINC code: MMs02823559
Type: Neutral
Formula: C13H18N2
SMILES:   [nH]1c2c(cccc2C)c(c1)CCN(C)C
InChI:   InChI=1/C13H18N2/c1-10-5-4-6-12-11(7-8-15(2)3)9-14-13(10)12/h4-6,9,14H,7-8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -1.76817  SlogP: 2.58039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062046  Sterimol/B1: 2.81065  Sterimol/B2: 3.60839  Sterimol/B3: 3.73494
  Sterimol/B4: 5.4396  Sterimol/L: 13.6227 
 
 Surface and Volume Properties
  Accessible surface: 449.774  Positive charged surface: 333.325  Negative charged surface: 111.574  Volume: 224.375
  Hydrophobic surface: 406.577  Hydrophilic surface: 43.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02823560
PUBCHEM-ZINC01845072