IFLAB-ZINC04939776

MMsINC code: MMs02067363

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₄
• SMILES: O1CCN(CC1)CCCNC(CC(=O)Nc1cc2c(cc1)cccc2)C(O)=O
• InChI: InChI=1/C21H27N3O4/c25-20(23-18-7-6-16-4-1-2-5-17(16)14-18)15-19(21(26)27)22-8-3-9-24-10-12-28-13-11-24/h1-2,4-7,14,19,22H,3,8-13,15H2,(H,23,25)(H,26,27)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=99.0371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.464 g/mol
• logS: -3.50069
• SlogP: 1.9335
• Reactive groups: 0

Topological Properties

• Globularity: 0.068683
• Sterimol/B1: 2.33272
• Sterimol/B2: 3.83074
• Sterimol/B3: 4.26422
• Sterimol/B4: 10.7315
• Sterimol/L: 18.1537

Surface and Volume Properties

• Accessible surface: 693.702
• Positive charged surface: 490.622
• Negative charged surface: 192.493
• Volume: 375.375
• Hydrophobic surface: 550.297
• Hydrophilic surface: 143.405

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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