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NCID-ZINC01596791

 MMsINC code: MMs02250761
Type: Neutral
Formula: C27H36N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1ccc(cc1)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C27H36N2O3/c1-27(2,3)23-11-9-22(10-12-23)26(30)25(29-15-19-32-20-16-29)24(21-7-5-4-6-8-21)28-13-17-31-18-14-28/h4-12,24-25H,13-20H2,1-3H3/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.596 g/mol  logS: -5.85601  SlogP: 4.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227773  Sterimol/B1: 4.36755  Sterimol/B2: 4.38124  Sterimol/B3: 6.44584
  Sterimol/B4: 6.68817  Sterimol/L: 15.4763 
 
 Surface and Volume Properties
  Accessible surface: 695.828  Positive charged surface: 507.664  Negative charged surface: 188.164  Volume: 446.375
  Hydrophobic surface: 608.883  Hydrophilic surface: 86.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02250762
NCID-ZINC01596791