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PUBCHEM-ZINC06024938

 MMsINC code: MMs03499964
Type: Neutral
Formula: C21H23FN4O2
SMILES:   Fc1ccc(cc1)CNC(=O)C1CCCN(C1)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C21H23FN4O2/c1-28-17-8-9-18-19(11-17)25-21(24-18)26-10-2-3-15(13-26)20(27)23-12-14-4-6-16(22)7-5-14/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,23,27)(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.439 g/mol  logS: -4.92842  SlogP: 3.5098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260854  Sterimol/B1: 3.00926  Sterimol/B2: 3.50192  Sterimol/B3: 3.78449
  Sterimol/B4: 6.25527  Sterimol/L: 22.8556 
 
 Surface and Volume Properties
  Accessible surface: 676.603  Positive charged surface: 452.285  Negative charged surface: 224.318  Volume: 361.5
  Hydrophobic surface: 571.896  Hydrophilic surface: 104.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.