BACHEM-ZINC02517151

MMsINC code: MMs00483344

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₅
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCNC(=O)N)C(O)=O
• InChI: InChI=1/C21H23N3O5/c22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,28)(H,25,26)(H3,22,23,27)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=32.6559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.431 g/mol
• logS: -4.6118
• SlogP: 2.4268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0317302
• Sterimol/B1: 2.097
• Sterimol/B2: 4.18938
• Sterimol/B3: 6.63236
• Sterimol/B4: 6.71014
• Sterimol/L: 18.5714

Surface and Volume Properties

• Accessible surface: 699.446
• Positive charged surface: 430.163
• Negative charged surface: 259.551
• Volume: 370.125
• Hydrophobic surface: 435.904
• Hydrophilic surface: 263.542

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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