PUBCHEM-ZINC05939820

MMsINC code: MMs03453651

• Type: Neutral
• Formula: C₂₀H₂₁N₅O₄
• SMILES: Oc1c2c(nc3c1cccc3)c(ccc2)C(=O)NC(CCCN=C(N)N)C(O)=O
• InChI: InChI=1/C20H21N5O4/c21-20(22)23-10-4-9-15(19(28)29)25-18(27)13-7-3-6-12-16(13)24-14-8-2-1-5-11(14)17(12)26/h1-3,5-8,15H,4,9-10H2,(H,24,26)(H,25,27)(H,28,29)(H4,21,22,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=72.4812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.419 g/mol
• logS: -4.3242
• SlogP: 1.3302
• Reactive groups: 0

Topological Properties

• Globularity: 0.13253
• Sterimol/B1: 2.70638
• Sterimol/B2: 5.28703
• Sterimol/B3: 5.80642
• Sterimol/B4: 6.83416
• Sterimol/L: 18.2002

Surface and Volume Properties

• Accessible surface: 668.143
• Positive charged surface: 422.034
• Negative charged surface: 235.283
• Volume: 360.25
• Hydrophobic surface: 354.796
• Hydrophilic surface: 313.347

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 1