ASINEX-ZINC04537139

MMsINC code: MMs00349860

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₄
• SMILES: O(CCC)c1cc(ccc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccncc1
• InChI: InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)21(27)19-20(16-8-10-24-11-9-16)26(13-12-25(2)3)23(29)22(19)28/h5-11,15,19-20H,4,12-14H2,1-3H3/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=93.0988 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.486 g/mol
• logS: -2.98005
• SlogP: 2.479
• Reactive groups: 0

Topological Properties

• Globularity: 0.0742827
• Sterimol/B1: 4.24879
• Sterimol/B2: 4.28396
• Sterimol/B3: 5.7291
• Sterimol/B4: 7.36983
• Sterimol/L: 19.8357

Surface and Volume Properties

• Accessible surface: 721.895
• Positive charged surface: 512.767
• Negative charged surface: 209.129
• Volume: 401
• Hydrophobic surface: 576.694
• Hydrophilic surface: 145.201

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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