ANALYTICONDISCOVERY-ZINC03838427

MMsINC code: MMs00025899

• Type: Neutral
• Formula: C₂₀H₂₈N₆O₄
• SMILES: O=C(N1CCCC1C(=O)N)C1N(CC(NC(=O)NCC=C)C1)C(=O)c1n(ccc1)C
• InChI: InChI=1/C20H28N6O4/c1-3-8-22-20(30)23-13-11-16(19(29)25-10-5-6-14(25)17(21)27)26(12-13)18(28)15-7-4-9-24(15)2/h3-4,7,9,13-14,16H,1,5-6,8,10-12H2,2H3,(H2,21,27)(H2,22,23,30)/t13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=85.0547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.482 g/mol
• logS: -1.67332
• SlogP: -0.0711
• Reactive groups: 1

Topological Properties

• Globularity: 0.0900832
• Sterimol/B1: 3.00213
• Sterimol/B2: 3.11011
• Sterimol/B3: 5.49189
• Sterimol/B4: 10.8202
• Sterimol/L: 17.6024

Surface and Volume Properties

• Accessible surface: 706.541
• Positive charged surface: 498.928
• Negative charged surface: 207.613
• Volume: 393.625
• Hydrophobic surface: 441.481
• Hydrophilic surface: 265.06

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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