ASINEX-ZINC04902922

MMsINC code: MMs00399671

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₄
• SMILES: O(C)c1ccc(cc1C)C(=O)C=1C(N(CCN(CC)CC)C(=O)C=1O)c1cccnc1
• InChI: InChI=1/C24H29N3O4/c1-5-26(6-2)12-13-27-21(18-8-7-11-25-15-18)20(23(29)24(27)30)22(28)17-9-10-19(31-4)16(3)14-17/h7-11,14-15,21,29H,5-6,12-13H2,1-4H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=105.524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.513 g/mol
• logS: -3.36762
• SlogP: 3.41422
• Reactive groups: 1

Topological Properties

• Globularity: 0.142715
• Sterimol/B1: 2.29308
• Sterimol/B2: 5.1598
• Sterimol/B3: 5.76018
• Sterimol/B4: 7.58008
• Sterimol/L: 17.5808

Surface and Volume Properties

• Accessible surface: 714.854
• Positive charged surface: 500.589
• Negative charged surface: 214.265
• Volume: 417.25
• Hydrophobic surface: 547.855
• Hydrophilic surface: 166.999

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