PUBCHEM-ZINC05501035

MMsINC code: MMs03288579

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C20H26N4O5/c1-13(2)8-17(19(26)27)23-18(25)16(9-15-10-21-12-22-15)24-20(28)29-11-14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,21,22)(H,23,25)(H,24,28)(H,26,27)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=64.1042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.451 g/mol
• logS: -3.92217
• SlogP: 2.12907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0740207
• Sterimol/B1: 3.70794
• Sterimol/B2: 4.75187
• Sterimol/B3: 4.81706
• Sterimol/B4: 6.68465
• Sterimol/L: 18.9563

Surface and Volume Properties

• Accessible surface: 691.576
• Positive charged surface: 456.115
• Negative charged surface: 235.461
• Volume: 381.875
• Hydrophobic surface: 449.233
• Hydrophilic surface: 242.343

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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