AURORAFEINCHEMIE-ZINC04074089

MMsINC code: MMs00466841

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₅
• SMILES: OC(C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C21H28N4O5/c1-12(26)18(21(29)30)24-19(27)13-6-8-25(9-7-13)20(28)16(22)10-14-11-23-17-5-3-2-4-15(14)17/h2-5,11-13,16,18,23,26H,6-10,22H2,1H3,(H,24,27)(H,29,30)/t12-,16+,18-/m1/s1

Potential Energy
Epot(MMFF94)=96.8394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.478 g/mol
• logS: -2.06969
• SlogP: 0.22647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424236
• Sterimol/B1: 2.50942
• Sterimol/B2: 2.54386
• Sterimol/B3: 4.52718
• Sterimol/B4: 8.40111
• Sterimol/L: 19.8453

Surface and Volume Properties

• Accessible surface: 685.633
• Positive charged surface: 456.165
• Negative charged surface: 225.568
• Volume: 391.5
• Hydrophobic surface: 406.083
• Hydrophilic surface: 279.55

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1