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COMGENEX-ZINC06663903

 MMsINC code: MMs01177043
Type: Neutral
Formula: C23H27FN4O3
SMILES:   Fc1ccccc1NC(=O)N(C(C)C1=Nc2c(cccc2)C(=O)N1CC)CCCOC
InChI:   InChI=1/C23H27FN4O3/c1-4-27-21(25-19-12-7-5-10-17(19)22(27)29)16(2)28(14-9-15-31-3)23(30)26-20-13-8-6-11-18(20)24/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.492 g/mol  logS: -5.11093  SlogP: 4.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159295  Sterimol/B1: 1.969  Sterimol/B2: 3.07366  Sterimol/B3: 6.2624
  Sterimol/B4: 10.426  Sterimol/L: 17.8208 
 
 Surface and Volume Properties
  Accessible surface: 690.461  Positive charged surface: 445.894  Negative charged surface: 244.566  Volume: 405.5
  Hydrophobic surface: 601.254  Hydrophilic surface: 89.207
 
 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.