COMGENEX-ZINC04720214

MMsINC code: MMs01155401

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₅
• SMILES: O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)CC(O)COC(=O)CCC
• InChI: InChI=1/C22H29N3O5/c1-3-5-21(27)30-14-16(26)12-25-9-8-19-18(13-25)22(28)24-20(23-19)11-15-6-4-7-17(10-15)29-2/h4,6-7,10,16,26H,3,5,8-9,11-14H2,1-2H3,(H,23,24,28)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=75.4015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.49 g/mol
• logS: -3.71337
• SlogP: 1.42997
• Reactive groups: 1

Topological Properties

• Globularity: 0.0380714
• Sterimol/B1: 3.70732
• Sterimol/B2: 3.87267
• Sterimol/B3: 4.32181
• Sterimol/B4: 8.55268
• Sterimol/L: 21.6255

Surface and Volume Properties

• Accessible surface: 743.857
• Positive charged surface: 557.994
• Negative charged surface: 185.863
• Volume: 399.125
• Hydrophobic surface: 550.033
• Hydrophilic surface: 193.824

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1