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COMGENEX-ZINC06711083

 MMsINC code: MMs01191230
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCc1ccncc1
InChI:   InChI=1/C23H26FN3O3/c1-16-6-10-23(11-7-16)27(22(29)18-2-4-19(24)5-3-18)20(15-30-23)21(28)26-14-17-8-12-25-13-9-17/h2-5,8-9,12-13,16,20H,6-7,10-11,14-15H2,1H3,(H,26,28)/t16-,20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=291.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.73613  SlogP: 3.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742169  Sterimol/B1: 3.29483  Sterimol/B2: 4.28923  Sterimol/B3: 5.17941
  Sterimol/B4: 6.00841  Sterimol/L: 16.7891 
 
 Surface and Volume Properties
  Accessible surface: 615.804  Positive charged surface: 414.657  Negative charged surface: 201.147  Volume: 378.25
  Hydrophobic surface: 537.646  Hydrophilic surface: 78.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.