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NCID-ZINC05700752

 MMsINC code: MMs02486843
Type: Neutral
Formula: C29H31ClF3N3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCCN(CC)CC)c3cc(ccc3)C(F)(F)F)c2c
c1
InChI:   InChI=1/C29H31ClF3N3O/c1-4-36(5-2)15-7-10-25(19-8-6-9-20(16-19)29(31,32)33)35-28-23-13-11-21(30)17-27(23)34-26-14-12-22(37-3)18-24(26)28/h6,8-9,11-14,16-18,25H,4-5,7,10,15H2,1-3H3,(H,34,35)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.034 g/mol  logS: -8.18153  SlogP: 8.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230524  Sterimol/B1: 5.13625  Sterimol/B2: 5.53995  Sterimol/B3: 6.80304
  Sterimol/B4: 7.53921  Sterimol/L: 17.3237 
 
 Surface and Volume Properties
  Accessible surface: 805.654  Positive charged surface: 451.781  Negative charged surface: 348.902  Volume: 492.75
  Hydrophobic surface: 614.279  Hydrophilic surface: 191.375
 
 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


MMs02486844
NCID-ZINC05700752