AURORAFEINCHEMIE-ZINC02121862

MMsINC code: MMs00450824

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₄
• SMILES: OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C20H26N4O4/c1-12(20(27)28)23-18(25)13-6-8-24(9-7-13)19(26)16(21)10-14-11-22-17-5-3-2-4-15(14)17/h2-5,11-13,16,22H,6-10,21H2,1H3,(H,23,25)(H,27,28)/t12-,16+/m1/s1

Potential Energy
Epot(MMFF94)=77.5452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.452 g/mol
• logS: -2.27223
• SlogP: 0.86557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0358909
• Sterimol/B1: 3.05291
• Sterimol/B2: 3.82264
• Sterimol/B3: 4.94207
• Sterimol/B4: 5.54515
• Sterimol/L: 19.7327

Surface and Volume Properties

• Accessible surface: 660.204
• Positive charged surface: 433.786
• Negative charged surface: 222.007
• Volume: 366.25
• Hydrophobic surface: 402.492
• Hydrophilic surface: 257.712

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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