ASINEX-ZINC04537157

MMsINC code: MMs00349890

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₄
• SMILES: O(CCC)c1cc(ccc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1cccnc1
• InChI: InChI=1/C23H27N3O4/c1-4-13-30-18-9-5-7-16(14-18)21(27)19-20(17-8-6-10-24-15-17)26(12-11-25(2)3)23(29)22(19)28/h5-10,14-15,20,28H,4,11-13H2,1-3H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=99.3902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.486 g/mol
• logS: -3.08171
• SlogP: 3.1058
• Reactive groups: 1

Topological Properties

• Globularity: 0.0697672
• Sterimol/B1: 3.18958
• Sterimol/B2: 5.27851
• Sterimol/B3: 5.4947
• Sterimol/B4: 5.50749
• Sterimol/L: 20.3389

Surface and Volume Properties

• Accessible surface: 697.604
• Positive charged surface: 499.797
• Negative charged surface: 197.808
• Volume: 402.75
• Hydrophobic surface: 546.662
• Hydrophilic surface: 150.942

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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