ACROSORGANICS-ZINC04095672

MMsINC code: MMs00016567

• Type: Neutral
• Formula: C₂₀H₃₈N₆O₄
• SMILES: O=C(NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C=O)C(NC(=O)C)CC(C)C
• InChI: InChI=1/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=46.4659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.562 g/mol
• logS: -3.99108
• SlogP: 0.01507
• Reactive groups: 1

Topological Properties

• Globularity: 0.157086
• Sterimol/B1: 3.47658
• Sterimol/B2: 4.1985
• Sterimol/B3: 7.14815
• Sterimol/B4: 9
• Sterimol/L: 19.6989

Surface and Volume Properties

• Accessible surface: 775.42
• Positive charged surface: 553.177
• Negative charged surface: 222.243
• Volume: 429.375
• Hydrophobic surface: 433.998
• Hydrophilic surface: 341.422

Pharmacophoric Properties

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