IBS-ZINC05049394

MMsINC code: MMs01918022

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₃
• SMILES: O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CCN(CC)CC)C1=O)c1ncccc1
• InChI: InChI=1/C23H27N3O3/c1-4-25(5-2)14-15-26-20(18-8-6-7-13-24-18)19(22(28)23(26)29)21(27)17-11-9-16(3)10-12-17/h6-13,20,27H,4-5,14-15H2,1-3H3/b21-19-/t20-/m1/s1

Potential Energy
Epot(MMFF94)=104.909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.487 g/mol
• logS: -3.78361
• SlogP: 3.24902
• Reactive groups: 1

Topological Properties

• Globularity: 0.134017
• Sterimol/B1: 2.50221
• Sterimol/B2: 2.5554
• Sterimol/B3: 6.37078
• Sterimol/B4: 8.95516
• Sterimol/L: 16.1486

Surface and Volume Properties

• Accessible surface: 644.547
• Positive charged surface: 438.33
• Negative charged surface: 206.217
• Volume: 393.875
• Hydrophobic surface: 477.621
• Hydrophilic surface: 166.926

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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