BACHEM-ZINC02560981

MMsINC code: MMs00484079

• Type: Neutral
• Formula: C₁₅H₂₂N₄O₄
• SMILES: OC(=O)C(NC(=O)C(N)CCCNC(=O)N)Cc1ccccc1
• InChI: InChI=1/C15H22N4O4/c16-11(7-4-8-18-15(17)23)13(20)19-12(14(21)22)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,19,20)(H,21,22)(H3,17,18,23)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=26.9871 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.365 g/mol
• logS: -1.803
• SlogP: -0.42573
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818386
• Sterimol/B1: 2.48098
• Sterimol/B2: 3.2995
• Sterimol/B3: 4.76137
• Sterimol/B4: 9.00391
• Sterimol/L: 17.6753

Surface and Volume Properties

• Accessible surface: 598.82
• Positive charged surface: 397.107
• Negative charged surface: 201.714
• Volume: 306.375
• Hydrophobic surface: 305.273
• Hydrophilic surface: 293.547

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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