ASINEX-ZINC00905901

MMsINC code: MMs00214884

• Type: Neutral
• Formula: C₃₀H₃₁N₅O₄
• SMILES: O(C(=O)c1cc(N(C(C(=O)NC2CCCCC2)c2ccccc2)C(=O)Cn2nnc3c2cccc3)ccc1)C
• InChI: InChI=1/C30H31N5O4/c1-39-30(38)22-13-10-16-24(19-22)35(27(36)20-34-26-18-9-8-17-25(26)32-33-34)28(21-11-4-2-5-12-21)29(37)31-23-14-6-3-7-15-23/h2,4-5,8-13,16-19,23,28H,3,6-7,14-15,20H2,1H3,(H,31,37)/t28-/m0/s1

Potential Energy
Epot(MMFF94)=152.624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.609 g/mol
• logS: -6.73445
• SlogP: 4.8032
• Reactive groups: 0

Topological Properties

• Globularity: 0.113411
• Sterimol/B1: 4.13887
• Sterimol/B2: 4.89723
• Sterimol/B3: 5.67138
• Sterimol/B4: 9.51063
• Sterimol/L: 18.6635

Surface and Volume Properties

• Accessible surface: 817.23
• Positive charged surface: 535.541
• Negative charged surface: 281.689
• Volume: 500.75
• Hydrophobic surface: 692.521
• Hydrophilic surface: 124.709

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0