NANOSIN-ZINC04258122

MMsINC code: MMs02205700

• Type: Neutral
• Formula: C₂₃H₂₈N₄O₅
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)N)Cc1ccccc1)Cc1ccccc1)C
• InChI: InChI=1/C23H28N4O5/c1-32-23(31)19(13-16-10-6-3-7-11-16)27-22(30)18(12-15-8-4-2-5-9-15)26-21(29)17(24)14-20(25)28/h2-11,17-19H,12-14,24H2,1H3,(H2,25,28)(H,26,29)(H,27,30)/t17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=121.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.5 g/mol
• logS: -3.85443
• SlogP: -0.18296
• Reactive groups: 0

Topological Properties

• Globularity: 0.142118
• Sterimol/B1: 2.10592
• Sterimol/B2: 3.19562
• Sterimol/B3: 6.59429
• Sterimol/B4: 10.5802
• Sterimol/L: 14.8234

Surface and Volume Properties

• Accessible surface: 724.614
• Positive charged surface: 480.254
• Negative charged surface: 244.36
• Volume: 417.75
• Hydrophobic surface: 507.324
• Hydrophilic surface: 217.29

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