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IBS-ZINC04729691

 MMsINC code: MMs01890079
Type: Neutral
Formula: C28H43N3O
SMILES:   O(CCCN1CCN(CC1)c1ncccc1)c1ccc(cc1C(CC)(C)C)C(CC)(C)C
InChI:   InChI=1/C28H43N3O/c1-7-27(3,4)23-13-14-25(24(22-23)28(5,6)8-2)32-21-11-16-30-17-19-31(20-18-30)26-12-9-10-15-29-26/h9-10,12-15,22H,7-8,11,16-21H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.672 g/mol  logS: -7.21478  SlogP: 6.0479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034532  Sterimol/B1: 2.5568  Sterimol/B2: 3.28554  Sterimol/B3: 4.53896
  Sterimol/B4: 9.10176  Sterimol/L: 22.9808 
 
 Surface and Volume Properties
  Accessible surface: 794.248  Positive charged surface: 593.433  Negative charged surface: 200.815  Volume: 480.125
  Hydrophobic surface: 667.204  Hydrophilic surface: 127.044
 
 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


MMs01890080
IBS-ZINC04729691