SIAL-ZINC04534067

MMsINC code: MMs03919055

• Type: Neutral
• Formula: C₂₁H₂₅N₅O₅
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C(N)C)C)Cc1ccccc1
• InChI: InChI=1/C21H25N5O5/c1-13(22)19(27)23-14(2)20(28)25-18(12-15-6-4-3-5-7-15)21(29)24-16-8-10-17(11-9-16)26(30)31/h3-11,13-14,18H,12,22H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)/t13-,14+,18+/m1/s1

Potential Energy
Epot(MMFF94)=139.16 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.461 g/mol
• logS: -4.89749
• SlogP: 1.11267
• Reactive groups: 0

Topological Properties

• Globularity: 0.03848
• Sterimol/B1: 2.25247
• Sterimol/B2: 2.8387
• Sterimol/B3: 4.74445
• Sterimol/B4: 8.28843
• Sterimol/L: 20.5031

Surface and Volume Properties

• Accessible surface: 699.138
• Positive charged surface: 392.677
• Negative charged surface: 306.461
• Volume: 395.375
• Hydrophobic surface: 442.542
• Hydrophilic surface: 256.596

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