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ASINEX-ZINC03684015

MMsINC code: MMs00289971

Type: Tautomer
Formula: C20H22F2N2
SMILES:   Fc1cc(ccc1F)CN1CCN(CC1)C\C=C/c1ccccc1
InChI:   InChI=1/C20H22F2N2/c21-19-9-8-18(15-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/b7-4-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.406 g/mol  logS: -4.16674  SlogP: 4.0622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141995  Sterimol/B1: 2.50898  Sterimol/B2: 3.19473  Sterimol/B3: 5.78615
  Sterimol/B4: 6.76481  Sterimol/L: 14.357 
 
 Surface and Volume Properties
  Accessible surface: 587.713  Positive charged surface: 374.797  Negative charged surface: 212.916  Volume: 322.75
  Hydrophobic surface: 566.592  Hydrophilic surface: 21.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00289970
ASINEX-ZINC03684015