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COMGENEX-ZINC06696684

 MMsINC code: MMs01188491
Type: Ionized
Formula: C21H21FN3O3-
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1CNC(=O)CC(C)C)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C21H22FN3O3/c1-13(2)9-20(26)23-11-19-24-17-10-15(21(27)28)5-8-18(17)25(19)12-14-3-6-16(22)7-4-14/h3-8,10,13H,9,11-12H2,1-2H3,(H,23,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.415 g/mol  logS: -5.20884  SlogP: 2.7823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110046  Sterimol/B1: 2.42238  Sterimol/B2: 4.01548  Sterimol/B3: 4.02589
  Sterimol/B4: 6.90407  Sterimol/L: 17.4987 
 
 Surface and Volume Properties
  Accessible surface: 598.044  Positive charged surface: 336.012  Negative charged surface: 262.032  Volume: 361.375
  Hydrophobic surface: 399.831  Hydrophilic surface: 198.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01188490
COMGENEX-ZINC06696684