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ANALYTICONDISCOVERY-ZINC03839736

 MMsINC code: MMs00026755
Type: Neutral
Formula: C22H27FN4O4
SMILES:   Fc1ccc(cc1)COC1CC(N(CC1)C(=O)c1n(ccc1)C)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C22H27FN4O4/c1-14(20(24)28)25-21(29)19-12-17(31-13-15-5-7-16(23)8-6-15)9-11-27(19)22(30)18-4-3-10-26(18)2/h3-8,10,14,17,19H,9,11-13H2,1-2H3,(H2,24,28)(H,25,29)/t14-,17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.48 g/mol  logS: -3.45141  SlogP: 1.9698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757796  Sterimol/B1: 2.04534  Sterimol/B2: 3.88938  Sterimol/B3: 4.12878
  Sterimol/B4: 11.0932  Sterimol/L: 18.9564 
 
 Surface and Volume Properties
  Accessible surface: 720.861  Positive charged surface: 463.393  Negative charged surface: 257.468  Volume: 402
  Hydrophobic surface: 540.802  Hydrophilic surface: 180.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.