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COMGENEX-ZINC04382328

 MMsINC code: MMs01135793
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCC(CC1)C)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C23H26FN3O/c1-16-9-11-26(12-10-16)23(28)14-20(18-6-4-7-19(24)13-18)21-15-25-22-8-3-5-17(2)27(21)22/h3-8,13,15-16,20H,9-12,14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -4.26514  SlogP: 4.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149204  Sterimol/B1: 2.41074  Sterimol/B2: 4.16054  Sterimol/B3: 6.46556
  Sterimol/B4: 7.33209  Sterimol/L: 16.6637 
 
 Surface and Volume Properties
  Accessible surface: 635.647  Positive charged surface: 406.735  Negative charged surface: 228.912  Volume: 372.125
  Hydrophobic surface: 576.965  Hydrophilic surface: 58.682
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.