PUBCHEM-ZINC05985945

MMsINC code: MMs03477985

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₄
• SMILES: Oc1cc(ccc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1ccncc1
• InChI: InChI=1/C21H23N3O4/c1-23(2)11-4-12-24-18(15-5-3-6-16(25)13-15)17(20(27)21(24)28)19(26)14-7-9-22-10-8-14/h3,5-10,13,17-18,25H,4,11-12H2,1-2H3/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=74.7559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.432 g/mol
• logS: -2.24051
• SlogP: 1.7859
• Reactive groups: 0

Topological Properties

• Globularity: 0.153771
• Sterimol/B1: 3.94429
• Sterimol/B2: 4.48492
• Sterimol/B3: 5.12938
• Sterimol/B4: 8.25146
• Sterimol/L: 16.7373

Surface and Volume Properties

• Accessible surface: 658.147
• Positive charged surface: 459.401
• Negative charged surface: 198.745
• Volume: 364.25
• Hydrophobic surface: 489.937
• Hydrophilic surface: 168.21

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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