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COMGENEX-ZINC06711152

 MMsINC code: MMs01191270
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H26FN3O3/c1-16-8-10-23(11-9-16)27(22(29)18-4-6-19(24)7-5-18)20(15-30-23)21(28)26-14-17-3-2-12-25-13-17/h2-7,12-13,16,20H,8-11,14-15H2,1H3,(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)=292.017 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: 0.0733896  Sterimol/B1: 3.33943  Sterimol/B2: 4.20844  Sterimol/B3: 5.09851
  Sterimol/B4: 6.11374  Sterimol/L: 17.3542 
 
 Surface and Volume Properties
  Accessible surface: 617.398  Positive charged surface: 411.613  Negative charged surface: 205.785  Volume: 378.875
  Hydrophobic surface: 539.552  Hydrophilic surface: 77.846
 
 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.