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COMGENEX-ZINC06724256

 MMsINC code: MMs01194905
Type: Neutral
Formula: C26H34N2O3
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(=O)NCCCCC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H34N2O3/c1-5-7-10-13-27-26(29)17-23(19-14-20(30-3)16-21(15-19)31-4)24-18-28(6-2)25-12-9-8-11-22(24)25/h8-9,11-12,14-16,18,23H,5-7,10,13,17H2,1-4H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.28816  SlogP: 5.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157897  Sterimol/B1: 3.44095  Sterimol/B2: 5.09507  Sterimol/B3: 5.7537
  Sterimol/B4: 8.89799  Sterimol/L: 19.6064 
 
 Surface and Volume Properties
  Accessible surface: 782.763  Positive charged surface: 591.54  Negative charged surface: 187.974  Volume: 441.125
  Hydrophobic surface: 684.009  Hydrophilic surface: 98.754
 
 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: no related molecules available.