ANALYTICONDISCOVERY-ZINC03839203

MMsINC code: MMs00026437

• Type: Neutral
• Formula: C₂₆H₃₆N₆O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CCC1NC(=O)NCC=C)C(=O)CC(C)(C)C
• InChI: InChI=1/C26H36N6O4/c1-5-11-28-25(36)31-19-10-12-32(21(33)14-26(2,3)4)22(19)24(35)30-20(23(27)34)13-16-15-29-18-9-7-6-8-17(16)18/h5-9,15,19-20,22,29H,1,10-14H2,2-4H3,(H2,27,34)(H,30,35)(H2,28,31,36)/t19-,20+,22-/m0/s1

Potential Energy
Epot(MMFF94)=84.9041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.612 g/mol
• logS: -4.84294
• SlogP: 1.57137
• Reactive groups: 1

Topological Properties

• Globularity: 0.132613
• Sterimol/B1: 4.46559
• Sterimol/B2: 4.88658
• Sterimol/B3: 5.81037
• Sterimol/B4: 8.42363
• Sterimol/L: 17.57

Surface and Volume Properties

• Accessible surface: 788.641
• Positive charged surface: 515.209
• Negative charged surface: 269.452
• Volume: 486.25
• Hydrophobic surface: 503.669
• Hydrophilic surface: 284.972

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0