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NCID-ZINC01682888

 MMsINC code: MMs02316520
Type: Neutral
Formula: C14H22N2
SMILES:   N(CCN1Cc2c(C1)cccc2)(CC)CC
InChI:   InChI=1/C14H22N2/c1-3-15(4-2)9-10-16-11-13-7-5-6-8-14(13)12-16/h5-8H,3-4,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -1.93104  SlogP: 2.8768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120338  Sterimol/B1: 2.54652  Sterimol/B2: 2.9325  Sterimol/B3: 4.61524
  Sterimol/B4: 6.60985  Sterimol/L: 13.8782 
 
 Surface and Volume Properties
  Accessible surface: 488.293  Positive charged surface: 361.683  Negative charged surface: 126.611  Volume: 248.25
  Hydrophobic surface: 420.078  Hydrophilic surface: 68.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02316521
NCID-ZINC01682888