CHEMDIV-ZINC04571677

MMsINC code: MMs00938118

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₄
• SMILES: O=C1NC(CC1)C(=O)NC(C(=O)NCCCOCC)c1ccccc1
• InChI: InChI=1/C18H25N3O4/c1-2-25-12-6-11-19-18(24)16(13-7-4-3-5-8-13)21-17(23)14-9-10-15(22)20-14/h3-5,7-8,14,16H,2,6,9-12H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=65.9881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.415 g/mol
• logS: -2.7803
• SlogP: 0.7608
• Reactive groups: 0

Topological Properties

• Globularity: 0.049578
• Sterimol/B1: 2.97161
• Sterimol/B2: 4.27674
• Sterimol/B3: 4.31763
• Sterimol/B4: 7.52471
• Sterimol/L: 20.2342

Surface and Volume Properties

• Accessible surface: 666.357
• Positive charged surface: 459.105
• Negative charged surface: 207.252
• Volume: 340.5
• Hydrophobic surface: 494.478
• Hydrophilic surface: 171.879

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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