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COMGENEX-ZINC06689569

 MMsINC code: MMs01184703
Type: Neutral
Formula: C19H23F2N3O
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)CC(C)C)C1CC1
InChI:   InChI=1/C19H23F2N3O/c1-13(2)9-19(25)24(15-4-5-15)12-18-22-7-8-23(18)11-14-3-6-16(20)17(21)10-14/h3,6-8,10,13,15H,4-5,9,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.409 g/mol  logS: -3.90488  SlogP: 4.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193828  Sterimol/B1: 1.98831  Sterimol/B2: 4.89496  Sterimol/B3: 4.9512
  Sterimol/B4: 8.25087  Sterimol/L: 15.3369 
 
 Surface and Volume Properties
  Accessible surface: 593.304  Positive charged surface: 369.222  Negative charged surface: 224.083  Volume: 334.625
  Hydrophobic surface: 464.527  Hydrophilic surface: 128.777
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.