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COMGENEX-ZINC06706190

 MMsINC code: MMs01189344
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC1CCCCC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H32N2O2/c1-3-28-18-24(22-14-7-8-15-25(22)28)23(19-10-9-13-21(16-19)30-2)17-26(29)27-20-11-5-4-6-12-20/h7-10,13-16,18,20,23H,3-6,11-12,17H2,1-2H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -5.1495  SlogP: 5.9071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154493  Sterimol/B1: 2.32507  Sterimol/B2: 2.61827  Sterimol/B3: 8.14066
  Sterimol/B4: 10.3705  Sterimol/L: 17.3871 
 
 Surface and Volume Properties
  Accessible surface: 722.015  Positive charged surface: 523.182  Negative charged surface: 194.787  Volume: 423.125
  Hydrophobic surface: 654.479  Hydrophilic surface: 67.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.