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NCID-ZINC01605767

 MMsINC code: MMs02257945
Type: Ionized
Formula: C23H23F2N4O3+
SMILES:   Fc1cc2c([nH]cc2CC(NC(=O)C([NH3+])Cc2c3cc(F)ccc3[nH]c2)C(OC)=
O)cc1
InChI:   InChI=1/C23H22F2N4O3/c1-32-23(31)21(7-13-11-28-20-5-3-15(25)9-17(13)20)29-22(30)18(26)6-12-10-27-19-4-2-14(24)8-16(12)19/h2-5,8-11,18,21,27-28H,6-7,26H2,1H3,(H,29,30)/p+1/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.458 g/mol  logS: -4.66675  SlogP: 1.98084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174922  Sterimol/B1: 2.09709  Sterimol/B2: 2.88659  Sterimol/B3: 5.89118
  Sterimol/B4: 11.1529  Sterimol/L: 16.1426 
 
 Surface and Volume Properties
  Accessible surface: 709.255  Positive charged surface: 432.048  Negative charged surface: 270.586  Volume: 403.375
  Hydrophobic surface: 520.36  Hydrophilic surface: 188.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02257944
NCID-ZINC01605767