PUBCHEM-ZINC06869465

MMsINC code: MMs03883530

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₄
• SMILES: Oc1ccc(cc1)C1N(CCCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1
• InChI: InChI=1/C23H27N3O4/c1-3-25(4-2)14-5-15-26-20(16-6-8-18(27)9-7-16)19(22(29)23(26)30)21(28)17-10-12-24-13-11-17/h6-13,19-20,27H,3-5,14-15H2,1-2H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=74.2578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.486 g/mol
• logS: -2.89493
• SlogP: 2.5661
• Reactive groups: 0

Topological Properties

• Globularity: 0.132418
• Sterimol/B1: 3.44709
• Sterimol/B2: 5.67921
• Sterimol/B3: 6.07967
• Sterimol/B4: 7.77871
• Sterimol/L: 17.4395

Surface and Volume Properties

• Accessible surface: 709.281
• Positive charged surface: 467.992
• Negative charged surface: 241.289
• Volume: 400.75
• Hydrophobic surface: 502.025
• Hydrophilic surface: 207.256

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