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COMGENEX-ZINC04781067

 MMsINC code: MMs01159907
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.758 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: 0.0764033  Sterimol/B1: 2.9815  Sterimol/B2: 3.51907  Sterimol/B3: 4.36464
  Sterimol/B4: 10.2263  Sterimol/L: 18.0381 
 
 Surface and Volume Properties
  Accessible surface: 681.257  Positive charged surface: 436.192  Negative charged surface: 245.065  Volume: 383.25
  Hydrophobic surface: 584.601  Hydrophilic surface: 96.656
 
 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.