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KEYORGANICS-ZINC01393283

 MMsINC code: MMs02101292
Type: Neutral
Formula: C25H24ClF3N4O2
SMILES:   Clc1cc(cnc1NCC(O)CC1N(CCc2c1cccc2)C(=O)Nc1ccccc1)C(F)(F)F
InChI:   InChI=1/C25H24ClF3N4O2/c26-21-12-17(25(27,28)29)14-30-23(21)31-15-19(34)13-22-20-9-5-4-6-16(20)10-11-33(22)24(35)32-18-7-2-1-3-8-18/h1-9,12,14,19,22,34H,10-11,13,15H2,(H,30,31)(H,32,35)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.94 g/mol  logS: -5.70796  SlogP: 6.15517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128732  Sterimol/B1: 2.15802  Sterimol/B2: 3.84655  Sterimol/B3: 5.16625
  Sterimol/B4: 11.2398  Sterimol/L: 16.216 
 
 Surface and Volume Properties
  Accessible surface: 742.255  Positive charged surface: 395.934  Negative charged surface: 346.322  Volume: 434.125
  Hydrophobic surface: 583.018  Hydrophilic surface: 159.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.