BACHEM-ZINC04899456

MMsINC code: MMs00484907

• Type: Neutral
• Formula: C₂₃H₃₄N₄O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)Cc1c2c([nH]c1)cccc2)CC(C)C
• InChI: InChI=1/C23H34N4O4/c1-13(2)9-17(24)21(28)26-19(22(29)27-20(23(30)31)10-14(3)4)11-15-12-25-18-8-6-5-7-16(15)18/h5-8,12-14,17,19-20,25H,9-11,24H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t17-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=98.868 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.549 g/mol
• logS: -4.86099
• SlogP: 2.18407
• Reactive groups: 0

Topological Properties

• Globularity: 0.138385
• Sterimol/B1: 2.17307
• Sterimol/B2: 5.06256
• Sterimol/B3: 5.09201
• Sterimol/B4: 11.4673
• Sterimol/L: 16.2246

Surface and Volume Properties

• Accessible surface: 731.722
• Positive charged surface: 473.136
• Negative charged surface: 255.674
• Volume: 431
• Hydrophobic surface: 434.309
• Hydrophilic surface: 297.413

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1