IFLAB-ZINC04939480

MMsINC code: MMs02067069

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄
• SMILES: O1CCN(CC1)CCCNC(CC(=O)Nc1cc(ccc1)C)C(O)=O
• InChI: InChI=1/C18H27N3O4/c1-14-4-2-5-15(12-14)20-17(22)13-16(18(23)24)19-6-3-7-21-8-10-25-11-9-21/h2,4-5,12,16,19H,3,6-11,13H2,1H3,(H,20,22)(H,23,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=84.7931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.431 g/mol
• logS: -2.09673
• SlogP: 1.08872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0741169
• Sterimol/B1: 2.54624
• Sterimol/B2: 2.84902
• Sterimol/B3: 5.47755
• Sterimol/B4: 10.1459
• Sterimol/L: 17.8392

Surface and Volume Properties

• Accessible surface: 651.512
• Positive charged surface: 484.532
• Negative charged surface: 166.98
• Volume: 343.125
• Hydrophobic surface: 508.134
• Hydrophilic surface: 143.378

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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