ASINEX-ZINC04894614

MMsINC code: MMs00397277

• Type: Neutral
• Formula: C₁₇H₂₄ClN₃O₃
• SMILES: Clc1cc(NC(=O)N2CCCC2C(=O)NCCCOCC)ccc1
• InChI: InChI=1/C17H24ClN3O3/c1-2-24-11-5-9-19-16(22)15-8-4-10-21(15)17(23)20-14-7-3-6-13(18)12-14/h3,6-7,12,15H,2,4-5,8-11H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=60.88 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.85 g/mol
• logS: -3.45306
• SlogP: 2.8791
• Reactive groups: 0

Topological Properties

• Globularity: 0.0354254
• Sterimol/B1: 3.38105
• Sterimol/B2: 3.78913
• Sterimol/B3: 5.43348
• Sterimol/B4: 7.44725
• Sterimol/L: 18.8406

Surface and Volume Properties

• Accessible surface: 655.449
• Positive charged surface: 445.587
• Negative charged surface: 209.862
• Volume: 334.375
• Hydrophobic surface: 569.027
• Hydrophilic surface: 86.422

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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