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IBS-ZINC02358772

 MMsINC code: MMs01842616
Type: Neutral
Formula: C22H18F2N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC=2C1C(=O)CC(C=2)c1ccccc1)C
InChI:   InChI=1/C22H18F2N4O/c1-12-25-22-26-18-9-14(13-5-3-2-4-6-13)10-19(29)20(18)21(28(22)27-12)15-7-16(23)11-17(24)8-15/h2-9,11,14,20-21H,10H2,1H3,(H,25,26,27)/t14-,20+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=108.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.409 g/mol  logS: -5.16847  SlogP: 4.23182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218252  Sterimol/B1: 2.68862  Sterimol/B2: 3.48954  Sterimol/B3: 6.95401
  Sterimol/B4: 7.52876  Sterimol/L: 15.9025 
 
 Surface and Volume Properties
  Accessible surface: 582.539  Positive charged surface: 318.565  Negative charged surface: 263.975  Volume: 346.125
  Hydrophobic surface: 462.98  Hydrophilic surface: 119.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.