SIAL-ZINC05273667

MMsINC code: MMs03927097

• Type: Neutral
• Formula: C₁₇H₂₉N₅O₆
• SMILES: OC(C(NC(=O)C1NCCC1)C(=O)N1CCCC1C(=O)NC(C(=O)N)CO)C
• InChI: InChI=1/C17H29N5O6/c1-9(24)13(21-15(26)10-4-2-6-19-10)17(28)22-7-3-5-12(22)16(27)20-11(8-23)14(18)25/h9-13,19,23-24H,2-8H2,1H3,(H2,18,25)(H,20,27)(H,21,26)/t9-,10-,11-,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=131.896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.448 g/mol
• logS: -1.07465
• SlogP: -3.4426
• Reactive groups: 0

Topological Properties

• Globularity: 0.110152
• Sterimol/B1: 2.40832
• Sterimol/B2: 3.24957
• Sterimol/B3: 5.92571
• Sterimol/B4: 8.38353
• Sterimol/L: 17.4225

Surface and Volume Properties

• Accessible surface: 672.534
• Positive charged surface: 514.75
• Negative charged surface: 157.784
• Volume: 364.375
• Hydrophobic surface: 405.271
• Hydrophilic surface: 267.263

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0