IBS-ZINC02227759

MMsINC code: MMs01809194

• Type: Ionized
• Formula: C₂₅H₂₇N₄O₅+
• SMILES: o1c(ccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC[NH+](C)C)-c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C25H26N4O5/c1-28(2)15-7-14-26-25(31)22(27-24(30)18-8-4-3-5-9-18)17-21-12-13-23(34-21)19-10-6-11-20(16-19)29(32)33/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,26,31)(H,27,30)/p+1/b22-17-

Potential Energy
Epot(MMFF94)=81.7768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.514 g/mol
• logS: -7.0551
• SlogP: 2.2765
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637551
• Sterimol/B1: 3.54514
• Sterimol/B2: 4.571
• Sterimol/B3: 5.04819
• Sterimol/B4: 10.6306
• Sterimol/L: 20.3566

Surface and Volume Properties

• Accessible surface: 814.243
• Positive charged surface: 505.676
• Negative charged surface: 308.567
• Volume: 444
• Hydrophobic surface: 616.273
• Hydrophilic surface: 197.97

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0