PUBCHEM-ZINC06035985

MMsINC code: MMs03505727

• Type: Neutral
• Formula: C₁₉H₂₅ClN₄O₄
• SMILES: ClCC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N)C
• InChI: InChI=1/C19H25ClN4O4/c1-12(22-16(25)11-20)18(27)23-14(10-13-6-3-2-4-7-13)19(28)24-9-5-8-15(24)17(21)26/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H2,21,26)(H,22,25)(H,23,27)/t12-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=110.424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.886 g/mol
• logS: -3.75506
• SlogP: -0.06633
• Reactive groups: 1

Topological Properties

• Globularity: 0.124794
• Sterimol/B1: 3.20265
• Sterimol/B2: 4.91894
• Sterimol/B3: 6.71571
• Sterimol/B4: 7.02935
• Sterimol/L: 16.0371

Surface and Volume Properties

• Accessible surface: 665.591
• Positive charged surface: 396.261
• Negative charged surface: 269.33
• Volume: 373.5
• Hydrophobic surface: 400.027
• Hydrophilic surface: 265.564

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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