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OTAVA-ZINC06144000

 MMsINC code: MMs02607461
Type: Neutral
Formula: C35H35N5O2
SMILES:   O(C(=O)CCC=1C(C)=C(c2n(c3c(n2)cccc3)C=1N1CCN(CC1)C(c1ccccc1)
c1ccccc1)C#N)CC
InChI:   InChI=1/C35H35N5O2/c1-3-42-32(41)19-18-28-25(2)29(24-36)34-37-30-16-10-11-17-31(30)40(34)35(28)39-22-20-38(21-23-39)33(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-17,33H,3,18-23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.698 g/mol  logS: -7.49255  SlogP: 6.36158  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213852  Sterimol/B1: 2.20033  Sterimol/B2: 4.3323  Sterimol/B3: 6.62035
  Sterimol/B4: 13.102  Sterimol/L: 16.7499 
 
 Surface and Volume Properties
  Accessible surface: 850.695  Positive charged surface: 509.437  Negative charged surface: 341.258  Volume: 554.25
  Hydrophobic surface: 694.812  Hydrophilic surface: 155.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02607462
OTAVA-ZINC06144000