NCID-ZINC05758484

MMsINC code: MMs02494724

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)CC(C)C)C
• InChI: InChI=1/C18H27N3O4/c1-11(2)9-15(17(23)20-12(3)18(24)25)21-16(22)14(19)10-13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t12-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=97.1945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.431 g/mol
• logS: -3.33888
• SlogP: 0.67657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0782513
• Sterimol/B1: 2.32304
• Sterimol/B2: 2.41236
• Sterimol/B3: 5.62093
• Sterimol/B4: 8.32691
• Sterimol/L: 18.3839

Surface and Volume Properties

• Accessible surface: 629.005
• Positive charged surface: 401.357
• Negative charged surface: 227.647
• Volume: 343.5
• Hydrophobic surface: 384.038
• Hydrophilic surface: 244.967

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