NCID-ZINC05437246

MMsINC code: MMs02461837

• Type: Neutral
• Formula: C₁₄H₂₄N₄O₅
• SMILES: O1C(CO)C(O)CC1N1C=C(CNCCN(C)C)C(=O)NC1=O
• InChI: InChI=1/C14H24N4O5/c1-17(2)4-3-15-6-9-7-18(14(22)16-13(9)21)12-5-10(20)11(8-19)23-12/h7,10-12,15,19-20H,3-6,8H2,1-2H3,(H,16,21,22)/t10-,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=32.1466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.369 g/mol
• logS: 0.04962
• SlogP: -1.9585
• Reactive groups: 0

Topological Properties

• Globularity: 0.0457803
• Sterimol/B1: 2.25416
• Sterimol/B2: 4.37956
• Sterimol/B3: 4.38323
• Sterimol/B4: 7.19889
• Sterimol/L: 17.3454

Surface and Volume Properties

• Accessible surface: 598.437
• Positive charged surface: 477.003
• Negative charged surface: 121.434
• Volume: 303.25
• Hydrophobic surface: 363.379
• Hydrophilic surface: 235.058

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1