ANALYTICONDISCOVERY-ZINC03839171

MMsINC code: MMs00026426

• Type: Neutral
• Formula: C₂₀H₂₈N₆O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCC1NC(=O)NCC=C)C(=O)c1n(ccc1)C
• InChI: InChI=1/C20H28N6O4/c1-3-9-22-20(30)24-13-8-12-26(19(29)15-7-5-11-25(15)2)16(13)18(28)23-14-6-4-10-21-17(14)27/h3,5,7,11,13-14,16H,1,4,6,8-10,12H2,2H3,(H,21,27)(H,23,28)(H2,22,24,30)/t13-,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=69.0586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.482 g/mol
• logS: -1.67332
• SlogP: -0.1526
• Reactive groups: 1

Topological Properties

• Globularity: 0.0917726
• Sterimol/B1: 2.45124
• Sterimol/B2: 5.65483
• Sterimol/B3: 6.94163
• Sterimol/B4: 7.13026
• Sterimol/L: 17.9277

Surface and Volume Properties

• Accessible surface: 715.893
• Positive charged surface: 504.891
• Negative charged surface: 211.002
• Volume: 393.875
• Hydrophobic surface: 469.301
• Hydrophilic surface: 246.592

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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