NCID-ZINC05707447

MMsINC code: MMs02488301

• Type: Neutral
• Formula: C₂₀H₂₉N₅O₇
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc([N+](=O)[O-])cc1)C)C)C
• InChI: InChI=1/C20H29N5O7/c1-11(21-17(27)13(3)23-19(29)32-20(4,5)6)16(26)22-12(2)18(28)24-14-7-9-15(10-8-14)25(30)31/h7-13H,1-6H3,(H,21,27)(H,22,26)(H,23,29)(H,24,28)/t11-,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=109.124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.48 g/mol
• logS: -4.93499
• SlogP: 1.4559
• Reactive groups: 0

Topological Properties

• Globularity: 0.0169714
• Sterimol/B1: 2.08041
• Sterimol/B2: 2.72709
• Sterimol/B3: 3.72481
• Sterimol/B4: 7.57328
• Sterimol/L: 25.4997

Surface and Volume Properties

• Accessible surface: 777.323
• Positive charged surface: 456.222
• Negative charged surface: 321.1
• Volume: 414.5
• Hydrophobic surface: 446.002
• Hydrophilic surface: 331.321

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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