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COMGENEX-ZINC06689300

 MMsINC code: MMs01184408
Type: Neutral
Formula: C24H26FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(CC1CC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C24H26FN3O/c1-17-3-4-18(2)21(13-17)15-27-12-11-26-23(27)16-28(14-19-5-6-19)24(29)20-7-9-22(25)10-8-20/h3-4,7-13,19H,5-6,14-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=147.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.49 g/mol  logS: -5.1624  SlogP: 5.27254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204185  Sterimol/B1: 2.43642  Sterimol/B2: 3.63787  Sterimol/B3: 7.93826
  Sterimol/B4: 8.92651  Sterimol/L: 15.8677 
 
 Surface and Volume Properties
  Accessible surface: 659.241  Positive charged surface: 393.156  Negative charged surface: 266.086  Volume: 393.75
  Hydrophobic surface: 563.559  Hydrophilic surface: 95.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.