AURORAFEINCHEMIE-ZINC02112457

MMsINC code: MMs00450458

• Type: Neutral
• Formula: C₁₆H₂₉N₅O₄
• SMILES: O=C(NC(CC(C)C)C(=O)NCC(=O)N)C1N(CCC1)C(=O)C(N)C
• InChI: InChI=1/C16H29N5O4/c1-9(2)7-11(14(23)19-8-13(18)22)20-15(24)12-5-4-6-21(12)16(25)10(3)17/h9-12H,4-8,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)/t10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=101.39 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.439 g/mol
• logS: -2.41119
• SlogP: -1.543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0661963
• Sterimol/B1: 2.33368
• Sterimol/B2: 3.02337
• Sterimol/B3: 4.77285
• Sterimol/B4: 7.63304
• Sterimol/L: 16.8743

Surface and Volume Properties

• Accessible surface: 635.324
• Positive charged surface: 459.887
• Negative charged surface: 175.437
• Volume: 346.25
• Hydrophobic surface: 337.191
• Hydrophilic surface: 298.133

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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