ANALYTICONDISCOVERY-ZINC03839729

MMsINC code: MMs00026750

• Type: Neutral
• Formula: C₂₃H₂₉N₅O₅
• SMILES: OCC(=O)NC1CC(N(CC1)C(=O)c1n(ccc1)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C23H29N5O5/c1-27-10-5-8-18(27)23(33)28-11-9-16(25-20(30)14-29)13-19(28)22(32)26-17(21(24)31)12-15-6-3-2-4-7-15/h2-8,10,16-17,19,29H,9,11-14H2,1H3,(H2,24,31)(H,25,30)(H,26,32)/t16-,17+,19-/m0/s1

Potential Energy
Epot(MMFF94)=255.233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.515 g/mol
• logS: -2.71808
• SlogP: -0.32123
• Reactive groups: 0

Topological Properties

• Globularity: 0.242424
• Sterimol/B1: 2.51849
• Sterimol/B2: 4.18367
• Sterimol/B3: 5.33075
• Sterimol/B4: 9.79808
• Sterimol/L: 15.2574

Surface and Volume Properties

• Accessible surface: 639.945
• Positive charged surface: 427.161
• Negative charged surface: 212.784
• Volume: 415.625
• Hydrophobic surface: 423.03
• Hydrophilic surface: 216.915

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0