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COMGENEX-ZINC04781065

 MMsINC code: MMs01159906
Type: Neutral
Formula: C23H24FN3O3
SMILES:   Fc1ccc(-n2nc(cc2C(=O)N2CC(OC(C2)C)C)-c2cc(OC)ccc2)cc1
InChI:   InChI=1/C23H24FN3O3/c1-15-13-26(14-16(2)30-15)23(28)22-12-21(17-5-4-6-20(11-17)29-3)25-27(22)19-9-7-18(24)8-10-19/h4-12,15-16H,13-14H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.461 g/mol  logS: -5.41829  SlogP: 3.9364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783031  Sterimol/B1: 2.33281  Sterimol/B2: 4.81177  Sterimol/B3: 5.08225
  Sterimol/B4: 9.03099  Sterimol/L: 16.8366 
 
 Surface and Volume Properties
  Accessible surface: 679.294  Positive charged surface: 433.182  Negative charged surface: 246.111  Volume: 385.5
  Hydrophobic surface: 583.719  Hydrophilic surface: 95.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.