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NCID-ZINC01630521

 MMsINC code: MMs02275728
Type: Tautomer
Formula: C14H16N2
SMILES:   [nH]1c2C3N(CCC3)CCc2c2c1cccc2
InChI:   InChI=1/C14H16N2/c1-2-5-12-10(4-1)11-7-9-16-8-3-6-13(16)14(11)15-12/h1-2,4-5,13,15H,3,6-9H2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.296 g/mol  logS: -2.4354  SlogP: 2.95637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510307  Sterimol/B1: 2.84472  Sterimol/B2: 3.37785  Sterimol/B3: 3.69492
  Sterimol/B4: 4.7337  Sterimol/L: 12.8297 
 
 Surface and Volume Properties
  Accessible surface: 425.429  Positive charged surface: 305.392  Negative charged surface: 114.194  Volume: 220.375
  Hydrophobic surface: 400.346  Hydrophilic surface: 25.083
 
 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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Parent related molecule:


MMs02275727
NCID-ZINC01630521