PUBCHEM-ZINC05273560

MMsINC code: MMs03229110

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₄
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(N)Cc1ccccc1)C(C)C
• InChI: InChI=1/C20H24N4O4/c1-13(2)18(20(26)22-15-8-10-16(11-9-15)24(27)28)23-19(25)17(21)12-14-6-4-3-5-7-14/h3-11,13,17-18H,12,21H2,1-2H3,(H,22,26)(H,23,25)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=128.694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.436 g/mol
• logS: -4.80125
• SlogP: 2.24407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0610477
• Sterimol/B1: 2.17771
• Sterimol/B2: 3.71828
• Sterimol/B3: 4.80383
• Sterimol/B4: 8.55681
• Sterimol/L: 19.9904

Surface and Volume Properties

• Accessible surface: 647.381
• Positive charged surface: 353.768
• Negative charged surface: 293.613
• Volume: 364
• Hydrophobic surface: 425.408
• Hydrophilic surface: 221.973

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1