NCID-ZINC05813605

MMsINC code: MMs02502197

• Type: Neutral
• Formula: C₂₅H₂₉N₇O₄
• SMILES: O=C(CCCC(=O)Nc1c(cccc1C)C)C/1/C(=N\NC(=O)CC#N)/CCC\C\1=N/NC(=O)CC#N
• InChI: InChI=1/C25H29N7O4/c1-16-6-3-7-17(2)25(16)28-21(34)11-5-10-20(33)24-18(29-31-22(35)12-14-26)8-4-9-19(24)30-32-23(36)13-15-27/h3,6-7,24H,4-5,8-13H2,1-2H3,(H,28,34)(H,31,35)(H,32,36)/b29-18+,30-19+

Potential Energy
Epot(MMFF94)=134.448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.552 g/mol
• logS: -4.0156
• SlogP: 2.55321
• Reactive groups: 1

Topological Properties

• Globularity: 0.0567399
• Sterimol/B1: 3.89058
• Sterimol/B2: 4.87011
• Sterimol/B3: 5.58641
• Sterimol/B4: 12.5335
• Sterimol/L: 20.1488

Surface and Volume Properties

• Accessible surface: 863.893
• Positive charged surface: 536.116
• Negative charged surface: 327.777
• Volume: 469
• Hydrophobic surface: 536.068
• Hydrophilic surface: 327.825

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0