TOSLAB-ZINC04818109

MMsINC code: MMs03949220

• Type: Neutral
• Formula: C₁₉H₂₁N₅O₄
• SMILES: O(CC)c1ccc(N2C(=O)\C(=C(/NCCc3[nH]cnc3)\C)\C(=O)NC2=O)cc1
• InChI: InChI=1/C19H21N5O4/c1-3-28-15-6-4-14(5-7-15)24-18(26)16(17(25)23-19(24)27)12(2)21-9-8-13-10-20-11-22-13/h4-7,10-11,21H,3,8-9H2,1-2H3,(H,20,22)(H,23,25,27)/b16-12+

Potential Energy
Epot(MMFF94)=74.9538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.408 g/mol
• logS: -3.56502
• SlogP: 1.49747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0309035
• Sterimol/B1: 2.15136
• Sterimol/B2: 3.58878
• Sterimol/B3: 3.68954
• Sterimol/B4: 7.04117
• Sterimol/L: 21.4806

Surface and Volume Properties

• Accessible surface: 660.138
• Positive charged surface: 461.579
• Negative charged surface: 198.56
• Volume: 351.5
• Hydrophobic surface: 453.018
• Hydrophilic surface: 207.12

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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