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COMGENEX-ZINC04733592

 MMsINC code: MMs01156135
Type: Neutral
Formula: C24H25FN4O2
SMILES:   Fc1ccc(cc1)CN(C(=O)c1ncc(nc1)C)CCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H25FN4O2/c1-17-14-27-22(15-26-17)24(31)29(16-19-8-10-21(25)11-9-19)13-12-23(30)28-18(2)20-6-4-3-5-7-20/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.488 g/mol  logS: -3.58753  SlogP: 4.19592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851489  Sterimol/B1: 2.34987  Sterimol/B2: 2.51959  Sterimol/B3: 5.29973
  Sterimol/B4: 10.1954  Sterimol/L: 18.9573 
 
 Surface and Volume Properties
  Accessible surface: 720.818  Positive charged surface: 444.263  Negative charged surface: 276.555  Volume: 407.875
  Hydrophobic surface: 627.48  Hydrophilic surface: 93.338
 
 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.