ENAMINE-ZINC03527655

MMsINC code: MMs01492196

• Type: Neutral
• Formula: C₁₉H₂₃ClN₄O₄
• SMILES: Clc1ccccc1C1(NC(=O)N(CC(=O)NC(=O)NC2CCCCC2)C1=O)C
• InChI: InChI=1/C19H23ClN4O4/c1-19(13-9-5-6-10-14(13)20)16(26)24(18(28)23-19)11-15(25)22-17(27)21-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,23,28)(H2,21,22,25,27)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=46.291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.87 g/mol
• logS: -4.73613
• SlogP: 2.577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0679825
• Sterimol/B1: 3.16146
• Sterimol/B2: 4.35482
• Sterimol/B3: 4.58822
• Sterimol/B4: 7.50826
• Sterimol/L: 17.5646

Surface and Volume Properties

• Accessible surface: 650.763
• Positive charged surface: 413.199
• Negative charged surface: 237.563
• Volume: 361.25
• Hydrophobic surface: 464.657
• Hydrophilic surface: 186.106

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1