PUBCHEM-ZINC06068338

MMsINC code: MMs03521248

• Type: Neutral
• Formula: C₁₄H₂₀N₄O₄
• SMILES: Oc1ccc(cc1)CC(NC)C(=O)NC(=O)CNC(=O)CN
• InChI: InChI=1/C14H20N4O4/c1-16-11(6-9-2-4-10(19)5-3-9)14(22)18-13(21)8-17-12(20)7-15/h2-5,11,16,19H,6-8,15H2,1H3,(H,17,20)(H,18,21,22)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=96.6054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.338 g/mol
• logS: -1.24871
• SlogP: -1.75963
• Reactive groups: 0

Topological Properties

• Globularity: 0.0372391
• Sterimol/B1: 2.26587
• Sterimol/B2: 2.45149
• Sterimol/B3: 4.74773
• Sterimol/B4: 7.06768
• Sterimol/L: 19.4264

Surface and Volume Properties

• Accessible surface: 587.103
• Positive charged surface: 413.639
• Negative charged surface: 173.464
• Volume: 287.75
• Hydrophobic surface: 333.191
• Hydrophilic surface: 253.912

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: 0
• Oprea's lead like rule: 1