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COMGENEX-ZINC04873192

 MMsINC code: MMs01164289
Type: Neutral
Formula: C23H25FN4O2
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CCN(CC1)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C23H25FN4O2/c1-3-26-12-14-27(15-13-26)23(29)22-16-21(17-4-6-18(24)7-5-17)25-28(22)19-8-10-20(30-2)11-9-19/h4-11,16H,3,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.477 g/mol  logS: -4.84633  SlogP: 3.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846339  Sterimol/B1: 3.29759  Sterimol/B2: 3.36532  Sterimol/B3: 4.69984
  Sterimol/B4: 11.9142  Sterimol/L: 16.8746 
 
 Surface and Volume Properties
  Accessible surface: 700.744  Positive charged surface: 477.545  Negative charged surface: 223.199  Volume: 391.5
  Hydrophobic surface: 631.411  Hydrophilic surface: 69.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01164290
COMGENEX-ZINC04873192