NCID-ZINC05437460

MMsINC code: MMs02462041

• Type: Neutral
• Formula: C₂₇H₃₂N₆O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NN
• InChI: InChI=1/C27H32N6O4/c1-27(2,3)37-26(36)32-22(12-16-14-29-20-10-6-4-8-18(16)20)24(34)31-23(25(35)33-28)13-17-15-30-21-11-7-5-9-19(17)21/h4-11,14-15,22-23,29-30H,12-13,28H2,1-3H3,(H,31,34)(H,32,36)(H,33,35)/t22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=150.878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.591 g/mol
• logS: -5.49116
• SlogP: 2.80234
• Reactive groups: 0

Topological Properties

• Globularity: 0.258251
• Sterimol/B1: 4.08463
• Sterimol/B2: 4.49241
• Sterimol/B3: 7.78487
• Sterimol/B4: 7.91246
• Sterimol/L: 16.1216

Surface and Volume Properties

• Accessible surface: 785.064
• Positive charged surface: 481.688
• Negative charged surface: 296.479
• Volume: 481.125
• Hydrophobic surface: 481.579
• Hydrophilic surface: 303.485

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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