NCID-ZINC05023306

MMsINC code: MMs02429211

• Type: Neutral
• Formula: C₂₄H₂₇N₅O₃
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCNC(N)=N)C(=O)Nc1cc2c(cc1)cccc2
• InChI: InChI=1/C24H27N5O3/c25-23(26)27-14-6-11-21(29-24(31)32-16-17-7-2-1-3-8-17)22(30)28-20-13-12-18-9-4-5-10-19(18)15-20/h1-5,7-10,12-13,15,21H,6,11,14,16H2,(H,28,30)(H,29,31)(H4,25,26,27)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=40.6705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.512 g/mol
• logS: -6.20622
• SlogP: 3.60297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0732354
• Sterimol/B1: 2.79521
• Sterimol/B2: 3.75786
• Sterimol/B3: 4.77281
• Sterimol/B4: 12.6272
• Sterimol/L: 19.3529

Surface and Volume Properties

• Accessible surface: 780.488
• Positive charged surface: 481.696
• Negative charged surface: 287.427
• Volume: 420
• Hydrophobic surface: 549.632
• Hydrophilic surface: 230.856

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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