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PUBCHEM-ZINC03871988

 MMsINC code: MMs03080877
Type: Neutral
Formula: C28H38N2O4
SMILES:   O(C)c1cc2C3N(CC(CC)C(C3)CC3NCCc4c3cc(OC)c(O)c4)CCc2cc1OC
InChI:   InChI=1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.622 g/mol  logS: -4.49557  SlogP: 4.83134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200886  Sterimol/B1: 2.1178  Sterimol/B2: 5.30162  Sterimol/B3: 6.20508
  Sterimol/B4: 11.2871  Sterimol/L: 17.8836 
 
 Surface and Volume Properties
  Accessible surface: 759.02  Positive charged surface: 617.748  Negative charged surface: 141.271  Volume: 467.875
  Hydrophobic surface: 646.83  Hydrophilic surface: 112.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03080878
PUBCHEM-ZINC03871988