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CHEMSTAR-ZINC04144525

 MMsINC code: MMs01108579
Type: Neutral
Formula: C35H33N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)C(c1ccccc1)
c1ccccc1
InChI:   InChI=1/C35H33N3O2/c1-2-40-29-19-17-26(18-20-29)33-25-31(30-15-9-10-16-32(30)36-33)35(39)38-23-21-37(22-24-38)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-20,25,34H,2,21-24H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.668 g/mol  logS: -8.36886  SlogP: 6.9434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127362  Sterimol/B1: 2.38336  Sterimol/B2: 4.02571  Sterimol/B3: 6.76809
  Sterimol/B4: 13.234  Sterimol/L: 20.2741 
 
 Surface and Volume Properties
  Accessible surface: 877.571  Positive charged surface: 536.727  Negative charged surface: 330.412  Volume: 531.25
  Hydrophobic surface: 801.022  Hydrophilic surface: 76.549
 
 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


MMs01108580
CHEMSTAR-ZINC04144525