NCID-ZINC05411502

MMsINC code: MMs02460244

• Type: Neutral
• Formula: C₂₇H₂₈N₆O₄
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C27H28N6O4/c28-25(35)22(11-15-13-29-19-7-3-1-5-17(15)19)32-27(37)23(33-26(36)21-9-10-24(34)31-21)12-16-14-30-20-8-4-2-6-18(16)20/h1-8,13-14,21-23,29-30H,9-12H2,(H2,28,35)(H,31,34)(H,32,37)(H,33,36)/t21-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=111.382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.559 g/mol
• logS: -4.85788
• SlogP: 1.16784
• Reactive groups: 0

Topological Properties

• Globularity: 0.139013
• Sterimol/B1: 2.48002
• Sterimol/B2: 6.09273
• Sterimol/B3: 6.39459
• Sterimol/B4: 6.64067
• Sterimol/L: 16.2376

Surface and Volume Properties

• Accessible surface: 782.453
• Positive charged surface: 467.768
• Negative charged surface: 308.167
• Volume: 466.625
• Hydrophobic surface: 486.127
• Hydrophilic surface: 296.326

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0