BACHEM-ZINC04899525

MMsINC code: MMs00484989

• Type: Neutral
• Formula: C₁₅H₂₈N₄O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(N)C(O)C)CCCCN
• InChI: InChI=1/C15H28N4O5/c1-9(20)12(17)13(21)18-10(5-2-3-7-16)14(22)19-8-4-6-11(19)15(23)24/h9-12,20H,2-8,16-17H2,1H3,(H,18,21)(H,23,24)/t9-,10+,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=102.945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.412 g/mol
• logS: -0.49061
• SlogP: -1.6161
• Reactive groups: 0

Topological Properties

• Globularity: 0.119624
• Sterimol/B1: 2.98135
• Sterimol/B2: 3.30729
• Sterimol/B3: 4.99953
• Sterimol/B4: 9.49305
• Sterimol/L: 14.9414

Surface and Volume Properties

• Accessible surface: 599.928
• Positive charged surface: 459.908
• Negative charged surface: 140.02
• Volume: 327.5
• Hydrophobic surface: 311.412
• Hydrophilic surface: 288.516

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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