IFLAB-ZINC04272276

MMsINC code: MMs02033051

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₄
• SMILES: O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NC1CCCCC1C
• InChI: InChI=1/C23H29N3O4/c1-16-6-2-4-8-19(16)24-23(29)22(28)18-14-26(20-9-5-3-7-17(18)20)15-21(27)25-10-12-30-13-11-25/h3,5,7,9,14,16,19H,2,4,6,8,10-13,15H2,1H3,(H,24,29)/t16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=100.58 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.502 g/mol
• logS: -4.07724
• SlogP: 2.6441
• Reactive groups: 0

Topological Properties

• Globularity: 0.059678
• Sterimol/B1: 2.33242
• Sterimol/B2: 5.25257
• Sterimol/B3: 6.34436
• Sterimol/B4: 6.72149
• Sterimol/L: 17.1455

Surface and Volume Properties

• Accessible surface: 706.049
• Positive charged surface: 498.222
• Negative charged surface: 202.71
• Volume: 400.25
• Hydrophobic surface: 578.736
• Hydrophilic surface: 127.313

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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