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COMGENEX-ZINC04752395

 MMsINC code: MMs01157160
Type: Neutral
Formula: C27H36N2O2
SMILES:   O(CC(O)CN(Cc1ccccc1)Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C27H36N2O2/c1-27(2,3)24-14-12-23(13-15-24)18-29-16-8-11-25(29)19-28(20-26(30)21-31-4)17-22-9-6-5-7-10-22/h5-16,26,30H,17-21H2,1-4H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.597 g/mol  logS: -5.24196  SlogP: 5.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138796  Sterimol/B1: 4.14272  Sterimol/B2: 4.32483  Sterimol/B3: 6.78317
  Sterimol/B4: 7.55251  Sterimol/L: 16.5171 
 
 Surface and Volume Properties
  Accessible surface: 684.63  Positive charged surface: 462.994  Negative charged surface: 221.636  Volume: 445.5
  Hydrophobic surface: 577.094  Hydrophilic surface: 107.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01157161
COMGENEX-ZINC04752395