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COMGENEX-ZINC06689694

 MMsINC code: MMs01184850
Type: Neutral
Formula: C23H24FN3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1cc(ccc1C)C)CC=C
InChI:   InChI=1/C23H24FN3O/c1-4-12-27(23(28)20-7-5-6-8-21(20)24)16-22-25-11-13-26(22)15-19-14-17(2)9-10-18(19)3/h4-11,13-14H,1,12,15-16H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.463 g/mol  logS: -5.02992  SlogP: 5.04854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201581  Sterimol/B1: 2.10525  Sterimol/B2: 3.00342  Sterimol/B3: 7.05507
  Sterimol/B4: 7.74041  Sterimol/L: 16.0332 
 
 Surface and Volume Properties
  Accessible surface: 623.762  Positive charged surface: 366.954  Negative charged surface: 256.808  Volume: 377.125
  Hydrophobic surface: 522.884  Hydrophilic surface: 100.878
 
 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.