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ACDBLOCKS-ZINC01235026

 MMsINC code: MMs00000267
Type: Tautomer
Formula: C13H18N2
SMILES:   [nH]1c2c(cc(cc2)CC)c(CCN)c1C
InChI:   InChI=1/C13H18N2/c1-3-10-4-5-13-12(8-10)11(6-7-14)9(2)15-13/h4-5,8,15H,3,6-7,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.7037  SlogP: 2.53986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698999  Sterimol/B1: 2.22831  Sterimol/B2: 3.57961  Sterimol/B3: 3.74489
  Sterimol/B4: 6.2179  Sterimol/L: 11.84 
 
 Surface and Volume Properties
  Accessible surface: 449.081  Positive charged surface: 313.336  Negative charged surface: 130.834  Volume: 223.875
  Hydrophobic surface: 329.364  Hydrophilic surface: 119.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00000266
ACDBLOCKS-ZINC01235026