BACHEM-ZINC04899866

MMsINC code: MMs00485432

• Type: Neutral
• Formula: C₁₉H₂₇N₅O₅
• SMILES: O=C(NC(CC(C)C)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1)C1NCCC1
• InChI: InChI=1/C19H27N5O5/c1-12(2)10-16(23-19(27)15-4-3-9-20-15)18(26)21-11-17(25)22-13-5-7-14(8-6-13)24(28)29/h5-8,12,15-16,20H,3-4,9-11H2,1-2H3,(H,21,26)(H,22,25)(H,23,27)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=128.857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.455 g/mol
• logS: -4.60108
• SlogP: 0.9324
• Reactive groups: 0

Topological Properties

• Globularity: 0.0321056
• Sterimol/B1: 2.16701
• Sterimol/B2: 2.54466
• Sterimol/B3: 4.30004
• Sterimol/B4: 8.3377
• Sterimol/L: 21.8163

Surface and Volume Properties

• Accessible surface: 704.43
• Positive charged surface: 452.359
• Negative charged surface: 252.071
• Volume: 376
• Hydrophobic surface: 453.2
• Hydrophilic surface: 251.23

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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