NANOSIN-ZINC04244435

MMsINC code: MMs02204290

• Type: Neutral
• Formula: C₂₄H₂₉N₅O₆
• SMILES: O=C1N(C(N(O)C(=O)Nc2ccc(cc2)C)C(N1CC(=O)NCC(O)=O)(C)C)c1ccc(cc1)C
• InChI: InChI=1/C24H29N5O6/c1-15-5-9-17(10-6-15)26-22(33)29(35)21-24(3,4)27(14-19(30)25-13-20(31)32)23(34)28(21)18-11-7-16(2)8-12-18/h5-12,21,35H,13-14H2,1-4H3,(H,25,30)(H,26,33)(H,31,32)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=144.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.525 g/mol
• logS: -4.65749
• SlogP: 2.77424
• Reactive groups: 0

Topological Properties

• Globularity: 0.190581
• Sterimol/B1: 2.47697
• Sterimol/B2: 2.53091
• Sterimol/B3: 7.31379
• Sterimol/B4: 12.2654
• Sterimol/L: 19.1561

Surface and Volume Properties

• Accessible surface: 761.2
• Positive charged surface: 469.074
• Negative charged surface: 292.126
• Volume: 448.875
• Hydrophobic surface: 516.917
• Hydrophilic surface: 244.283

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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