ANALYTICONDISCOVERY-ZINC05433675

MMsINC code: MMs00037483

• Type: Neutral
• Formula: C₂₀H₂₈N₆O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)c1cccnc1
• InChI: InChI=1/C20H28N6O4/c1-13(2)23-20(30)25-9-10-26(19(29)14-5-3-7-21-11-14)16(12-25)18(28)24-15-6-4-8-22-17(15)27/h3,5,7,11,13,15-16H,4,6,8-10,12H2,1-2H3,(H,22,27)(H,23,30)(H,24,28)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=157.187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.482 g/mol
• logS: -1.77546
• SlogP: -0.2792
• Reactive groups: 0

Topological Properties

• Globularity: 0.0847203
• Sterimol/B1: 3.3069
• Sterimol/B2: 4.46197
• Sterimol/B3: 5.35743
• Sterimol/B4: 8.9689
• Sterimol/L: 15.4495

Surface and Volume Properties

• Accessible surface: 674.415
• Positive charged surface: 495.596
• Negative charged surface: 178.819
• Volume: 384.875
• Hydrophobic surface: 484.693
• Hydrophilic surface: 189.722

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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