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ENAMINE-ZINC03205124

 MMsINC code: MMs01305593
Type: Neutral
Formula: C26H35NO2
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CN1CC2(CC(CC1C2)(C)C)C
InChI:   InChI=1/C26H35NO2/c1-25(2)14-22-15-26(3,18-25)19-27(22)16-23(28)17-29-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-24,28H,14-19H2,1-3H3/t22-,23+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.571 g/mol  logS: -5.37763  SlogP: 5.1496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108234  Sterimol/B1: 2.83285  Sterimol/B2: 4.38524  Sterimol/B3: 5.67497
  Sterimol/B4: 6.48599  Sterimol/L: 17.2138 
 
 Surface and Volume Properties
  Accessible surface: 702.543  Positive charged surface: 474.596  Negative charged surface: 227.947  Volume: 420.25
  Hydrophobic surface: 628.662  Hydrophilic surface: 73.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01305594
ENAMINE-ZINC03205124