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ACDBLOCKS-ZINC02003068

 MMsINC code: MMs00000414
Type: Tautomer
Formula: C13H16N2
SMILES:   [nH]1cc(c2c1cccc2)C1NCCCC1
InChI:   InChI=1/C13H16N2/c1-2-6-12-10(5-1)11(9-15-12)13-7-3-4-8-14-13/h1-2,5-6,9,13-15H,3-4,7-8H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.16943  SlogP: 3.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752893  Sterimol/B1: 2.50745  Sterimol/B2: 3.0007  Sterimol/B3: 3.52009
  Sterimol/B4: 5.99158  Sterimol/L: 13.1542 
 
 Surface and Volume Properties
  Accessible surface: 417.412  Positive charged surface: 279.566  Negative charged surface: 133.127  Volume: 212.625
  Hydrophobic surface: 355.67  Hydrophilic surface: 61.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00000413
ACDBLOCKS-ZINC02003068