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CHEMBLOCK-ZINC04708884

 MMsINC code: MMs00571699
Type: Neutral
Formula: C15H18N2
SMILES:   N(CCNCc1ccccc1)c1ccccc1
InChI:   InChI=1/C15H18N2/c1-3-7-14(8-4-1)13-16-11-12-17-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -2.71618  SlogP: 3.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464934  Sterimol/B1: 3.29187  Sterimol/B2: 3.61589  Sterimol/B3: 3.63756
  Sterimol/B4: 4.60591  Sterimol/L: 16.9199 
 
 Surface and Volume Properties
  Accessible surface: 511.263  Positive charged surface: 324.578  Negative charged surface: 186.685  Volume: 249.625
  Hydrophobic surface: 471.143  Hydrophilic surface: 40.12
 
 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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Ions/Tautomers related molecules


MMs00571700
CHEMBLOCK-ZINC04708884