NCID-ZINC01606452

MMsINC code: MMs02258406

• Type: Neutral
• Formula: C₁₈H₂₈N₄O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NNC(=O)C(N)C(C)C
• InChI: InChI=1/C18H28N4O4/c1-11(2)14(19)16(23)21-22-17(24)15(12(3)4)20-18(25)26-10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10,19H2,1-4H3,(H,20,25)(H,21,23)(H,22,24)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=88.8968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.446 g/mol
• logS: -3.21775
• SlogP: 1.3345
• Reactive groups: 0

Topological Properties

• Globularity: 0.038313
• Sterimol/B1: 2.69361
• Sterimol/B2: 3.15545
• Sterimol/B3: 4.16196
• Sterimol/B4: 8.58428
• Sterimol/L: 19.4726

Surface and Volume Properties

• Accessible surface: 682.34
• Positive charged surface: 432.45
• Negative charged surface: 249.89
• Volume: 358
• Hydrophobic surface: 432.764
• Hydrophilic surface: 249.576

Pharmacophoric Properties

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