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CHEMBLOCK-ZINC04256604

 MMsINC code: MMs00546871
Type: Neutral
Formula: C28H42N2O2
SMILES:   Oc1c(cc(cc1CN1CCN(CC1)Cc1cc(cc(C(C)(C)C)c1O)C)C)C(C)(C)C
InChI:   InChI=1/C28H42N2O2/c1-19-13-21(25(31)23(15-19)27(3,4)5)17-29-9-11-30(12-10-29)18-22-14-20(2)16-24(26(22)32)28(6,7)8/h13-16,31-32H,9-12,17-18H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.656 g/mol  logS: -6.70716  SlogP: 6.16024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110876  Sterimol/B1: 2.17339  Sterimol/B2: 2.46235  Sterimol/B3: 7.6462
  Sterimol/B4: 8.19814  Sterimol/L: 19.0496 
 
 Surface and Volume Properties
  Accessible surface: 779.328  Positive charged surface: 576.716  Negative charged surface: 202.612  Volume: 476.25
  Hydrophobic surface: 623.937  Hydrophilic surface: 155.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00546872
CHEMBLOCK-ZINC04256604