BACHEM-ZINC04899567

MMsINC code: MMs00485043

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C)C)Cc1ccccc1
• InChI: InChI=1/C20H30N4O5/c1-11(2)16(21)19(27)23-12(3)17(25)22-13(4)18(26)24-15(20(28)29)10-14-8-6-5-7-9-14/h5-9,11-13,15-16H,10,21H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29)/t12-,13-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=98.5999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.483 g/mol
• logS: -3.00999
• SlogP: -0.20883
• Reactive groups: 0

Topological Properties

• Globularity: 0.0765959
• Sterimol/B1: 2.52912
• Sterimol/B2: 4.90014
• Sterimol/B3: 6.0582
• Sterimol/B4: 6.85802
• Sterimol/L: 18.1569

Surface and Volume Properties

• Accessible surface: 718.11
• Positive charged surface: 455.988
• Negative charged surface: 262.121
• Volume: 394.875
• Hydrophobic surface: 426.328
• Hydrophilic surface: 291.782

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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