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COMGENEX-ZINC04720334

 MMsINC code: MMs01155489
Type: Neutral
Formula: C23H28FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)N(CCC)CCC)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C23H28FN3O/c1-4-12-26(13-5-2)23(28)15-20(18-9-7-10-19(24)14-18)21-16-25-22-11-6-8-17(3)27(21)22/h6-11,14,16,20H,4-5,12-13,15H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.495 g/mol  logS: -4.05373  SlogP: 5.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265417  Sterimol/B1: 2.07423  Sterimol/B2: 4.0277  Sterimol/B3: 6.42447
  Sterimol/B4: 8.53801  Sterimol/L: 16.0693 
 
 Surface and Volume Properties
  Accessible surface: 653.357  Positive charged surface: 415.451  Negative charged surface: 237.906  Volume: 386.375
  Hydrophobic surface: 575.124  Hydrophilic surface: 78.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.