ENAMINE-ZINC03549126

MMsINC code: MMs01502501

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₄
• SMILES: O=C1N(CC(=O)NC(=O)NC(C)C)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C18H22N4O4/c1-11(2)19-16(25)20-14(23)10-22-15(24)18(21-17(22)26)9-5-7-12-6-3-4-8-13(12)18/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,21,26)(H2,19,20,23,25)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=25.4379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.398 g/mol
• logS: -3.75877
• SlogP: 1.31567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0736872
• Sterimol/B1: 3.49741
• Sterimol/B2: 4.85315
• Sterimol/B3: 5.00416
• Sterimol/B4: 5.31617
• Sterimol/L: 16.9026

Surface and Volume Properties

• Accessible surface: 605.654
• Positive charged surface: 398.119
• Negative charged surface: 207.535
• Volume: 328.875
• Hydrophobic surface: 389.472
• Hydrophilic surface: 216.182

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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