NCID-ZINC05716304

MMsINC code: MMs02488787

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C18H27N3O4/c1-11(2)9-15(18(24)25)21-17(23)14(20-16(22)12(3)19)10-13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10,19H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t12-,14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=101.901 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: 0.123719
• Sterimol/B1: 3.50162
• Sterimol/B2: 4.33239
• Sterimol/B3: 5.42915
• Sterimol/B4: 7.33092
• Sterimol/L: 14.4471

Surface and Volume Properties

• Accessible surface: 610.666
• Positive charged surface: 393.351
• Negative charged surface: 217.315
• Volume: 342.625
• Hydrophobic surface: 360.543
• Hydrophilic surface: 250.123

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