ANALYTICONDISCOVERY-ZINC04277926

MMsINC code: MMs00035460

• Type: Neutral
• Formula: C₂₅H₃₃N₅O₄
• SMILES: O=C(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)C)C1CCCCC1
• InChI: InChI=1/C25H33N5O4/c1-16(31)29-11-12-30(25(34)17-7-3-2-4-8-17)22(15-29)24(33)28-21(23(26)32)13-18-14-27-20-10-6-5-9-19(18)20/h5-6,9-10,14,17,21-22,27H,2-4,7-8,11-13,15H2,1H3,(H2,26,32)(H,28,33)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=144.663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.57 g/mol
• logS: -4.30482
• SlogP: 1.32007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0848993
• Sterimol/B1: 2.41828
• Sterimol/B2: 4.06927
• Sterimol/B3: 4.09974
• Sterimol/B4: 12.0974
• Sterimol/L: 18.0027

Surface and Volume Properties

• Accessible surface: 745.154
• Positive charged surface: 518.746
• Negative charged surface: 222.403
• Volume: 446.875
• Hydrophobic surface: 560.884
• Hydrophilic surface: 184.27

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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