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NANOSIN-ZINC04738394

 MMsINC code: MMs02210638
Type: Neutral
Formula: C20H21F3N4O
SMILES:   FC(F)(F)c1nc(N(\N=C\c2cc3CCCN4CCCc(c34)c2O)C)ccc1
InChI:   InChI=1/C20H21F3N4O/c1-26(17-8-2-7-16(25-17)20(21,22)23)24-12-14-11-13-5-3-9-27-10-4-6-15(18(13)27)19(14)28/h2,7-8,11-12,28H,3-6,9-10H2,1H3/b24-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.409 g/mol  logS: -3.68182  SlogP: 4.28654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183012  Sterimol/B1: 2.03195  Sterimol/B2: 2.84343  Sterimol/B3: 2.99867
  Sterimol/B4: 7.76552  Sterimol/L: 18.1472 
 
 Surface and Volume Properties
  Accessible surface: 618.463  Positive charged surface: 407.402  Negative charged surface: 211.061  Volume: 347.25
  Hydrophobic surface: 446.654  Hydrophilic surface: 171.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.