IBS-ZINC04090090

MMsINC code: MMs01880316

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C)C(C)C
• InChI: InChI=1/C19H35N3O4/c1-5-12(4)15(20)18(24)21-10-13-6-8-14(9-7-13)17(23)22-16(11(2)3)19(25)26/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t12-,13-,14-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=73.0659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.506 g/mol
• logS: -2.38833
• SlogP: 1.5078
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419048
• Sterimol/B1: 2.09586
• Sterimol/B2: 2.60578
• Sterimol/B3: 5.44793
• Sterimol/B4: 7.21898
• Sterimol/L: 19.0655

Surface and Volume Properties

• Accessible surface: 675.169
• Positive charged surface: 484.733
• Negative charged surface: 190.436
• Volume: 377.5
• Hydrophobic surface: 411.745
• Hydrophilic surface: 263.424

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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