BACHEM-ZINC02517152

MMsINC code: MMs00483346

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=32.642 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: 0.0983655
• Sterimol/B1: 3.15331
• Sterimol/B2: 3.52045
• Sterimol/B3: 5.44049
• Sterimol/B4: 7.97803
• Sterimol/L: 18.5813

Surface and Volume Properties

• Accessible surface: 701.016
• Positive charged surface: 430.875
• Negative charged surface: 260.409
• Volume: 369.375
• Hydrophobic surface: 437.091
• Hydrophilic surface: 263.925

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