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MAYBRIDGE-ZINC01034256

 MMsINC code: MMs02150696
Type: Neutral
Formula: C28H26N4O2
SMILES:   o1nc(-c2ccccc2)c(NC(=O)N2CCN(CC2)C2c3c(-c4c2cccc4)cccc3)c1C
InChI:   InChI=1/C28H26N4O2/c1-19-25(26(30-34-19)20-9-3-2-4-10-20)29-28(33)32-17-15-31(16-18-32)27-23-13-7-5-11-21(23)22-12-6-8-14-24(22)27/h2-14,27H,15-18H2,1H3,(H,29,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.542 g/mol  logS: -7.04053  SlogP: 5.66502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10137  Sterimol/B1: 2.28358  Sterimol/B2: 3.31847  Sterimol/B3: 5.31498
  Sterimol/B4: 9.84787  Sterimol/L: 18.0739 
 
 Surface and Volume Properties
  Accessible surface: 712.198  Positive charged surface: 416.183  Negative charged surface: 289.802  Volume: 439
  Hydrophobic surface: 662.969  Hydrophilic surface: 49.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02150697
MAYBRIDGE-ZINC01034256