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IFLAB-ZINC04279140

 MMsINC code: MMs02035319
Type: Neutral
Formula: C26H38N2O3
SMILES:   O(CCOCC(O)CN1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C26H38N2O3/c1-26(2,3)23-9-11-25(12-10-23)31-18-17-30-21-24(29)20-28-15-13-27(14-16-28)19-22-7-5-4-6-8-22/h4-12,24,29H,13-21H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.601 g/mol  logS: -5.10746  SlogP: 3.8246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322932  Sterimol/B1: 2.77132  Sterimol/B2: 3.77784  Sterimol/B3: 4.95769
  Sterimol/B4: 6.16225  Sterimol/L: 25.3865 
 
 Surface and Volume Properties
  Accessible surface: 812.252  Positive charged surface: 597.287  Negative charged surface: 214.965  Volume: 449.875
  Hydrophobic surface: 701.777  Hydrophilic surface: 110.475
 
 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: 1
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Ions/Tautomers related molecules


MMs02035320
IFLAB-ZINC04279140