PUBCHEM-ZINC03839075

MMsINC code: MMs03077599

• Type: Neutral
• Formula: C₂₁H₃₄N₆O₄
• SMILES: O=C(N1CC(NC(=O)NC(C)C)CC1C(=O)NC(CC(C)C)C(=O)N)c1n(ccc1)C
• InChI: InChI=1/C21H34N6O4/c1-12(2)9-15(18(22)28)25-19(29)17-10-14(24-21(31)23-13(3)4)11-27(17)20(30)16-7-6-8-26(16)5/h6-8,12-15,17H,9-11H2,1-5H3,(H2,22,28)(H,25,29)(H2,23,24,31)/t14-,15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=80.1598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.541 g/mol
• logS: -2.94454
• SlogP: 0.6912
• Reactive groups: 1

Topological Properties

• Globularity: 0.0746715
• Sterimol/B1: 2.28378
• Sterimol/B2: 3.5686
• Sterimol/B3: 7.06157
• Sterimol/B4: 9.70126
• Sterimol/L: 18.7338

Surface and Volume Properties

• Accessible surface: 764.4
• Positive charged surface: 541.389
• Negative charged surface: 223.011
• Volume: 425
• Hydrophobic surface: 470.448
• Hydrophilic surface: 293.952

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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