FDA-ZINC03831198

MMsINC code: MMs01727124

• Type: Neutral
• Formula: C₂₆H₂₉N₃O₆
• SMILES: O(C(=O)C=1C(C(C(OC)=O)C(=NC=1C)C)c1cc([N+](=O)[O-])ccc1)CCN(Cc1ccccc1)C
• InChI: InChI=1/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22,24H,13-14,16H2,1-4H3/t22-,24+/m1/s1

Potential Energy
Epot(MMFF94)=131.423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.533 g/mol
• logS: -5.49395
• SlogP: 4.1577
• Reactive groups: 0

Topological Properties

• Globularity: 0.320856
• Sterimol/B1: 3.8592
• Sterimol/B2: 5.56863
• Sterimol/B3: 6.56875
• Sterimol/B4: 8.8283
• Sterimol/L: 15.6073

Surface and Volume Properties

• Accessible surface: 752.075
• Positive charged surface: 484.227
• Negative charged surface: 267.848
• Volume: 450.625
• Hydrophobic surface: 629.693
• Hydrophilic surface: 122.382

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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: 0