IBS-ZINC04090385

MMsINC code: MMs01880465

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(C)C)CC(C)C
• InChI: InChI=1/C19H35N3O4/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t13-,14-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=64.5503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.506 g/mol
• logS: -2.70178
• SlogP: 1.5078
• Reactive groups: 0

Topological Properties

• Globularity: 0.046871
• Sterimol/B1: 2.10119
• Sterimol/B2: 3.41822
• Sterimol/B3: 5.21784
• Sterimol/B4: 7.22097
• Sterimol/L: 18.5073

Surface and Volume Properties

• Accessible surface: 686.444
• Positive charged surface: 486.255
• Negative charged surface: 200.189
• Volume: 375.75
• Hydrophobic surface: 416.18
• Hydrophilic surface: 270.264

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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