IBS-ZINC05219487

MMsINC code: MMs01932744

• Type: Neutral
• Formula: C₂₁H₂₂ClN₃O₃
• SMILES: Clc1cc(ccc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1ccncc1
• InChI: InChI=1/C21H22ClN3O3/c1-24(2)11-4-12-25-18(15-5-3-6-16(22)13-15)17(20(27)21(25)28)19(26)14-7-9-23-10-8-14/h3,5-10,13,17-18H,4,11-12H2,1-2H3/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=71.4461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.878 g/mol
• logS: -3.33675
• SlogP: 2.7337
• Reactive groups: 0

Topological Properties

• Globularity: 0.137782
• Sterimol/B1: 3.92172
• Sterimol/B2: 4.66766
• Sterimol/B3: 4.98779
• Sterimol/B4: 8.71382
• Sterimol/L: 16.7403

Surface and Volume Properties

• Accessible surface: 669.737
• Positive charged surface: 422.047
• Negative charged surface: 247.69
• Volume: 374.25
• Hydrophobic surface: 553.218
• Hydrophilic surface: 116.519

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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