ENAMINE-ZINC03427810

MMsINC code: MMs01435644

• Type: Neutral
• Formula: C₂₁H₂₈N₂O₄
• SMILES: O(C(=O)CNC(=O)C1CCCCC1)CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C21H28N2O4/c24-19(23-18-12-6-10-15-7-4-5-11-17(15)18)14-27-20(25)13-22-21(26)16-8-2-1-3-9-16/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2,(H,22,26)(H,23,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=65.3051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.465 g/mol
• logS: -4.86713
• SlogP: 2.51537
• Reactive groups: 1

Topological Properties

• Globularity: 0.0207523
• Sterimol/B1: 2.45668
• Sterimol/B2: 2.81339
• Sterimol/B3: 4.03894
• Sterimol/B4: 7.38729
• Sterimol/L: 21.3376

Surface and Volume Properties

• Accessible surface: 680.224
• Positive charged surface: 479.876
• Negative charged surface: 200.348
• Volume: 364.75
• Hydrophobic surface: 556.589
• Hydrophilic surface: 123.635

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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