NCID-ZINC05716663

MMsINC code: MMs02488813

• 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)=100.111 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: 0.134364
• Sterimol/B1: 2.35397
• Sterimol/B2: 5.63773
• Sterimol/B3: 6.34674
• Sterimol/B4: 6.35837
• Sterimol/L: 14.4042

Surface and Volume Properties

• Accessible surface: 625.556
• Positive charged surface: 402.592
• Negative charged surface: 222.964
• Volume: 345.75
• Hydrophobic surface: 378.506
• Hydrophilic surface: 247.05

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