PUBCHEM-ZINC05139134

MMsINC code: MMs03211129

• Type: Neutral
• Formula: C₁₆H₂₄N₄O₄
• SMILES: OC(=O)C(NC(=O)C)CCC(=O)NNc1ncc(cc1)CCCC
• InChI: InChI=1/C16H24N4O4/c1-3-4-5-12-6-8-14(17-10-12)19-20-15(22)9-7-13(16(23)24)18-11(2)21/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,17,19)(H,18,21)(H,20,22)(H,23,24)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=55.8392 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.392 g/mol
• logS: -2.30297
• SlogP: 1.23677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0236947
• Sterimol/B1: 2.44762
• Sterimol/B2: 3.81675
• Sterimol/B3: 4.21128
• Sterimol/B4: 6.58011
• Sterimol/L: 20.0781

Surface and Volume Properties

• Accessible surface: 652.009
• Positive charged surface: 439.837
• Negative charged surface: 212.172
• Volume: 325
• Hydrophobic surface: 409.294
• Hydrophilic surface: 242.715

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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