PUBCHEM-ZINC05273567

MMsINC code: MMs03229121

• Type: Neutral
• Formula: C₂₆H₃₁N₅O₆
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C26H31N5O6/c1-16(2)14-21(25(34)27-18-8-10-19(11-9-18)31(36)37)29-26(35)22(15-17-6-4-3-5-7-17)30-24(33)20-12-13-23(32)28-20/h3-11,16,20-22H,12-15H2,1-2H3,(H,27,34)(H,28,32)(H,29,35)(H,30,33)/t20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=161.783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.563 g/mol
• logS: -6.51623
• SlogP: 2.07027
• Reactive groups: 0

Topological Properties

• Globularity: 0.1287
• Sterimol/B1: 2.25428
• Sterimol/B2: 4.88802
• Sterimol/B3: 5.56219
• Sterimol/B4: 9.99162
• Sterimol/L: 21.6417

Surface and Volume Properties

• Accessible surface: 801.266
• Positive charged surface: 458.55
• Negative charged surface: 342.716
• Volume: 469.625
• Hydrophobic surface: 547.02
• Hydrophilic surface: 254.246

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0