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PUBCHEM-ZINC04158145

 MMsINC code: MMs03094969
Type: Neutral
Formula: C29H28ClF3N4O
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NC1CCN(CC1)Cc1ccccc1)c1cc(ccc1
)C(F)(F)F
InChI:   InChI=1/C29H28ClF3N4O/c30-23-9-10-27-34-17-26(37(27)19-23)25(21-7-4-8-22(15-21)29(31,32)33)16-28(38)35-24-11-13-36(14-12-24)18-20-5-2-1-3-6-20/h1-10,15,17,19,24-25H,11-14,16,18H2,(H,35,38)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.017 g/mol  logS: -6.60617  SlogP: 6.9555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113738  Sterimol/B1: 3.01024  Sterimol/B2: 4.03724  Sterimol/B3: 5.87801
  Sterimol/B4: 8.68899  Sterimol/L: 19.8792 
 
 Surface and Volume Properties
  Accessible surface: 837.003  Positive charged surface: 446.827  Negative charged surface: 390.176  Volume: 486.25
  Hydrophobic surface: 682.053  Hydrophilic surface: 154.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03094970
PUBCHEM-ZINC04158145