PUBCHEM-ZINC06096523

MMsINC code: MMs03542624

• Type: Neutral
• Formula: C₁₄H₂₀N₄O₄
• SMILES: OCC(NC(=O)C(NC(=O)CN)Cc1ccccc1)C(=O)N
• InChI: InChI=1/C14H20N4O4/c15-7-12(20)17-10(6-9-4-2-1-3-5-9)14(22)18-11(8-19)13(16)21/h1-5,10-11,19H,6-8,15H2,(H2,16,21)(H,17,20)(H,18,22)/t10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=99.2049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.338 g/mol
• logS: -1.53243
• SlogP: -2.36503
• Reactive groups: 0

Topological Properties

• Globularity: 0.0840583
• Sterimol/B1: 3.25432
• Sterimol/B2: 3.389
• Sterimol/B3: 3.7977
• Sterimol/B4: 8.74891
• Sterimol/L: 14.6443

Surface and Volume Properties

• Accessible surface: 558.047
• Positive charged surface: 379.494
• Negative charged surface: 178.553
• Volume: 288
• Hydrophobic surface: 292.401
• Hydrophilic surface: 265.646

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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