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MDPI-ZINC03846221

 MMsINC code: MMs02179681
Type: Tautomer
Formula: C20H19N
SMILES:   NCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H19N/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16,21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.379 g/mol  logS: -4.39619  SlogP: 3.9797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.42269  Sterimol/B1: 2.33759  Sterimol/B2: 3.36615  Sterimol/B3: 5.51079
  Sterimol/B4: 9.2798  Sterimol/L: 11.9922 
 
 Surface and Volume Properties
  Accessible surface: 500.517  Positive charged surface: 294.862  Negative charged surface: 205.655  Volume: 288
  Hydrophobic surface: 455.843  Hydrophilic surface: 44.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02179680
MDPI-ZINC03846221