ASINEX-ZINC05045395

MMsINC code: MMs00440286

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)=C(O)C1=O)c1cccnc1
• InChI: InChI=1/C23H25N3O5/c1-30-18-6-2-4-16(14-18)21(27)19-20(17-5-3-7-24-15-17)26(23(29)22(19)28)9-8-25-10-12-31-13-11-25/h2-7,14-15,20,28H,8-13H2,1H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=122.455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.469 g/mol
• logS: -2.84421
• SlogP: 2.0962
• Reactive groups: 1

Topological Properties

• Globularity: 0.100629
• Sterimol/B1: 3.11123
• Sterimol/B2: 5.342
• Sterimol/B3: 5.51563
• Sterimol/B4: 5.65439
• Sterimol/L: 19.3383

Surface and Volume Properties

• Accessible surface: 678.715
• Positive charged surface: 492.678
• Negative charged surface: 186.037
• Volume: 397
• Hydrophobic surface: 533.91
• Hydrophilic surface: 144.805

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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