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CHEMBRIDGE-ZINC04834024

 MMsINC code: MMs00796034
Type: Neutral
Formula: C26H27N3O2
SMILES:   o1c2c(cc(OC)c(c2)CN2CCN(CC2)c2ncccc2)c(-c2ccccc2)c1C
InChI:   InChI=1/C26H27N3O2/c1-19-26(20-8-4-3-5-9-20)22-17-23(30-2)21(16-24(22)31-19)18-28-12-14-29(15-13-28)25-10-6-7-11-27-25/h3-11,16-17H,12-15,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.41552  SlogP: 5.40042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111414  Sterimol/B1: 2.33022  Sterimol/B2: 2.83581  Sterimol/B3: 6.94425
  Sterimol/B4: 7.19862  Sterimol/L: 18.6943 
 
 Surface and Volume Properties
  Accessible surface: 709.877  Positive charged surface: 502.207  Negative charged surface: 202.704  Volume: 416.75
  Hydrophobic surface: 669.486  Hydrophilic surface: 40.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00796035
CHEMBRIDGE-ZINC04834024