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OTAVA-ZINC01772121

 MMsINC code: MMs02561712
Type: Neutral
Formula: C25H19F2N3O5
SMILES:   Fc1cc(F)ccc1N(C(=O)c1cc([N+](=O)[O-])ccc1)CCCCN1C(=O)c2c(ccc
c2)C1=O
InChI:   InChI=1/C25H19F2N3O5/c26-17-10-11-22(21(27)15-17)28(23(31)16-6-5-7-18(14-16)30(34)35)12-3-4-13-29-24(32)19-8-1-2-9-20(19)25(29)33/h1-2,5-11,14-15H,3-4,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.439 g/mol  logS: -7.3768  SlogP: 4.5962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446628  Sterimol/B1: 3.44556  Sterimol/B2: 4.3744  Sterimol/B3: 5.55574
  Sterimol/B4: 6.52187  Sterimol/L: 20.5561 
 
 Surface and Volume Properties
  Accessible surface: 723.763  Positive charged surface: 353.101  Negative charged surface: 370.662  Volume: 415
  Hydrophobic surface: 537.164  Hydrophilic surface: 186.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.