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COMGENEX-ZINC04932276

 MMsINC code: MMs01171385
Type: Neutral
Formula: C27H36N2O2
SMILES:   O(Cc1ccccc1)CC(O)CN(Cc1n(ccc1)Cc1ccccc1C)CC(C)C
InChI:   InChI=1/C27H36N2O2/c1-22(2)16-28(19-27(30)21-31-20-24-11-5-4-6-12-24)18-26-14-9-15-29(26)17-25-13-8-7-10-23(25)3/h4-15,22,27,30H,16-21H2,1-3H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.597 g/mol  logS: -4.42705  SlogP: 5.67972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963988  Sterimol/B1: 2.27735  Sterimol/B2: 4.66072  Sterimol/B3: 5.89758
  Sterimol/B4: 8.27893  Sterimol/L: 19.0422 
 
 Surface and Volume Properties
  Accessible surface: 748.547  Positive charged surface: 483.415  Negative charged surface: 265.133  Volume: 457
  Hydrophobic surface: 657.853  Hydrophilic surface: 90.694
 
 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


MMs01171386
COMGENEX-ZINC04932276