IBS-ZINC02134989

MMsINC code: MMs01793749

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₅
• SMILES: O=C1N(C(C(C)C)C(=O)N2CCCC2C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C18H21N3O5/c1-10(2)14(16(23)20-9-5-8-13(20)17(24)25)21-15(22)11-6-3-4-7-12(11)19-18(21)26/h3-4,6-7,10,13-14H,5,8-9H2,1-2H3,(H,19,26)(H,24,25)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=78.6685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.382 g/mol
• logS: -3.17746
• SlogP: 1.7745
• Reactive groups: 0

Topological Properties

• Globularity: 0.141221
• Sterimol/B1: 2.91065
• Sterimol/B2: 3.60509
• Sterimol/B3: 4.77005
• Sterimol/B4: 8.54766
• Sterimol/L: 15.464

Surface and Volume Properties

• Accessible surface: 560.436
• Positive charged surface: 349.835
• Negative charged surface: 210.601
• Volume: 324
• Hydrophobic surface: 366.5
• Hydrophilic surface: 193.936

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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