IBS-ZINC04090629

MMsINC code: MMs01880609

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₅
• SMILES: O=C1Nc2c(N(C1)C(=O)NC(C(CC)C)C(=O)NC(C(C)C)C(O)=O)cccc2
• InChI: InChI=1/C20H28N4O5/c1-5-12(4)17(18(26)22-16(11(2)3)19(27)28)23-20(29)24-10-15(25)21-13-8-6-7-9-14(13)24/h6-9,11-12,16-17H,5,10H2,1-4H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)/t12-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=108.44 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.467 g/mol
• logS: -3.81826
• SlogP: 1.7948
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980521
• Sterimol/B1: 2.18296
• Sterimol/B2: 3.6653
• Sterimol/B3: 5.17411
• Sterimol/B4: 8.8223
• Sterimol/L: 17.432

Surface and Volume Properties

• Accessible surface: 648.434
• Positive charged surface: 409.493
• Negative charged surface: 238.94
• Volume: 379.875
• Hydrophobic surface: 388.538
• Hydrophilic surface: 259.896

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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