PUBCHEM-ZINC05167474

MMsINC code: MMs03219714

• Type: Neutral
• Formula: C₁₈H₂₆ClN₃O₃
• SMILES: ClCC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCCCN
• InChI: InChI=1/C18H26ClN3O3/c1-13(23)21-16(11-14-7-3-2-4-8-14)18(25)22-15(17(24)12-19)9-5-6-10-20/h2-4,7-8,15-16H,5-6,9-12,20H2,1H3,(H,21,23)(H,22,25)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=79.4146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.877 g/mol
• logS: -3.16571
• SlogP: 1.15547
• Reactive groups: 1

Topological Properties

• Globularity: 0.153277
• Sterimol/B1: 2.39513
• Sterimol/B2: 4.90346
• Sterimol/B3: 7.27422
• Sterimol/B4: 7.77268
• Sterimol/L: 16.3444

Surface and Volume Properties

• Accessible surface: 662.26
• Positive charged surface: 411.194
• Negative charged surface: 251.066
• Volume: 353.25
• Hydrophobic surface: 443.35
• Hydrophilic surface: 218.91

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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