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COMGENEX-ZINC06706112

 MMsINC code: MMs01189323
Type: Neutral
Formula: C25H30FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCN1CCCCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H30FN3O/c1-28-18-23(21-10-3-4-11-24(21)28)22(19-8-7-9-20(26)16-19)17-25(30)27-12-15-29-13-5-2-6-14-29/h3-4,7-11,16,18,22H,2,5-6,12-15,17H2,1H3,(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.533 g/mol  logS: -4.24779  SlogP: 4.8007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097294  Sterimol/B1: 2.27388  Sterimol/B2: 4.72143  Sterimol/B3: 7.01284
  Sterimol/B4: 7.21307  Sterimol/L: 19.262 
 
 Surface and Volume Properties
  Accessible surface: 730.849  Positive charged surface: 512.066  Negative charged surface: 214.008  Volume: 410.75
  Hydrophobic surface: 685.875  Hydrophilic surface: 44.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01189324
COMGENEX-ZINC06706112