AURORAFEINCHEMIE-ZINC04085591

MMsINC code: MMs00468156

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)CC(C)C)C(C)C
• InChI: InChI=1/C19H35N3O4/c1-11(2)9-15(20)18(24)21-10-13-5-7-14(8-6-13)17(23)22-16(12(3)4)19(25)26/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t13-,14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=72.0761 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: 0.0622877
• Sterimol/B1: 2.44563
• Sterimol/B2: 2.67079
• Sterimol/B3: 5.60857
• Sterimol/B4: 7.22645
• Sterimol/L: 18.8158

Surface and Volume Properties

• Accessible surface: 684.339
• Positive charged surface: 502.864
• Negative charged surface: 181.475
• Volume: 375.375
• Hydrophobic surface: 416.325
• Hydrophilic surface: 268.014

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