ASINEX-ZINC04981356

MMsINC code: MMs00421212

• Type: Neutral
• Formula: C₂₀H₂₀N₄O₅
• SMILES: O=C(C)c1ccc(NC(=O)C2N(CCC2)C(=O)Nc2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1/C20H20N4O5/c1-13(25)14-8-10-15(11-9-14)21-19(26)18-7-4-12-23(18)20(27)22-16-5-2-3-6-17(16)24(28)29/h2-3,5-6,8-11,18H,4,7,12H2,1H3,(H,21,26)(H,22,27)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=129.182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.403 g/mol
• logS: -4.97351
• SlogP: 3.4324
• Reactive groups: 0

Topological Properties

• Globularity: 0.102169
• Sterimol/B1: 2.83858
• Sterimol/B2: 4.34353
• Sterimol/B3: 5.2826
• Sterimol/B4: 8.57059
• Sterimol/L: 16.1645

Surface and Volume Properties

• Accessible surface: 648.25
• Positive charged surface: 372.412
• Negative charged surface: 275.838
• Volume: 354.125
• Hydrophobic surface: 495.759
• Hydrophilic surface: 152.491

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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