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PUBCHEM-ZINC04156856

 MMsINC code: MMs03094527
Type: Neutral
Formula: C28H31N3O4
SMILES:   O(Cc1ccccc1)C=1c2n(C=CC=1)c(cn2)C(CC(=O)NCCCOC)c1cc(OC)ccc1
InChI:   InChI=1/C28H31N3O4/c1-33-16-8-14-29-27(32)18-24(22-11-6-12-23(17-22)34-2)25-19-30-28-26(13-7-15-31(25)28)35-20-21-9-4-3-5-10-21/h3-7,9-13,15,17,19,24H,8,14,16,18,20H2,1-2H3,(H,29,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.573 g/mol  logS: -4.74972  SlogP: 4.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557704  Sterimol/B1: 2.35795  Sterimol/B2: 4.66715  Sterimol/B3: 5.25601
  Sterimol/B4: 11.2375  Sterimol/L: 24.0141 
 
 Surface and Volume Properties
  Accessible surface: 837.424  Positive charged surface: 601.725  Negative charged surface: 235.699  Volume: 472.5
  Hydrophobic surface: 754.909  Hydrophilic surface: 82.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.