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MAYBRIDGE-ZINC04394984

 MMsINC code: MMs02174927
Type: Neutral
Formula: C20H28FN5O2
SMILES:   Fc1ccc(cc1)Cn1nc(cc1C(=O)NNC(=O)NCCCC)C(C)(C)C
InChI:   InChI=1/C20H28FN5O2/c1-5-6-11-22-19(28)24-23-18(27)16-12-17(20(2,3)4)25-26(16)13-14-7-9-15(21)10-8-14/h7-10,12H,5-6,11,13H2,1-4H3,(H,23,27)(H2,22,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.475 g/mol  logS: -4.16547  SlogP: 3.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817356  Sterimol/B1: 3.49945  Sterimol/B2: 4.61943  Sterimol/B3: 5.52898
  Sterimol/B4: 7.09569  Sterimol/L: 18.0479 
 
 Surface and Volume Properties
  Accessible surface: 701.981  Positive charged surface: 455.422  Negative charged surface: 246.559  Volume: 380
  Hydrophobic surface: 507.862  Hydrophilic surface: 194.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.