BACHEM-ZINC04899556

MMsINC code: MMs00485027

• Type: Neutral
• Formula: C₂₀H₂₆N₆O₄
• SMILES: OC(=O)CC(N)C(=O)NC(CCCNC(N)=N)C(=O)Nc1cc2c(cc1)cccc2
• InChI: InChI=1/C20H26N6O4/c21-15(11-17(27)28)18(29)26-16(6-3-9-24-20(22)23)19(30)25-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15-16H,3,6,9,11,21H2,(H,25,30)(H,26,29)(H,27,28)(H4,22,23,24)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=63.6671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.466 g/mol
• logS: -3.93062
• SlogP: 0.32837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0444376
• Sterimol/B1: 2.89463
• Sterimol/B2: 4.26734
• Sterimol/B3: 6.16294
• Sterimol/B4: 7.07068
• Sterimol/L: 18.8364

Surface and Volume Properties

• Accessible surface: 719.543
• Positive charged surface: 467.735
• Negative charged surface: 241.22
• Volume: 384.75
• Hydrophobic surface: 369.49
• Hydrophilic surface: 350.053

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0