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COMGENEX-ZINC06669204

MMsINC code: MMs01177412

Type: Tautomer
Formula: C16H21FN2
SMILES:   Fc1cc(ccc1)Cn1cccc1CNCCCC
InChI:   InChI=1/C16H21FN2/c1-2-3-9-18-12-16-8-5-10-19(16)13-14-6-4-7-15(17)11-14/h4-8,10-11,18H,2-3,9,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.356 g/mol  logS: -2.72261  SlogP: 4.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797704  Sterimol/B1: 3.07701  Sterimol/B2: 4.1968  Sterimol/B3: 4.30381
  Sterimol/B4: 6.57507  Sterimol/L: 16.1609 
 
 Surface and Volume Properties
  Accessible surface: 532.449  Positive charged surface: 342.01  Negative charged surface: 190.439  Volume: 275.375
  Hydrophobic surface: 466.054  Hydrophilic surface: 66.395
 
 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:


MMs01177411
COMGENEX-ZINC06669204