IBS-ZINC02114974

MMsINC code: MMs01788502

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₃
• SMILES: O=C(NC(=O)NCc1ccccc1)C(NC(=O)C)C(CC)C
• InChI: InChI=1/C16H23N3O3/c1-4-11(2)14(18-12(3)20)15(21)19-16(22)17-10-13-8-6-5-7-9-13/h5-9,11,14H,4,10H2,1-3H3,(H,18,20)(H2,17,19,21,22)/t11-,14+/m0/s1

Potential Energy
Epot(MMFF94)=42.334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.378 g/mol
• logS: -3.18544
• SlogP: 1.8296
• Reactive groups: 0

Topological Properties

• Globularity: 0.0812816
• Sterimol/B1: 2.11571
• Sterimol/B2: 2.56845
• Sterimol/B3: 5.46243
• Sterimol/B4: 6.53312
• Sterimol/L: 17.5788

Surface and Volume Properties

• Accessible surface: 581.816
• Positive charged surface: 378.468
• Negative charged surface: 203.348
• Volume: 304
• Hydrophobic surface: 424.437
• Hydrophilic surface: 157.379

Pharmacophoric Properties

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