BACHEM-ZINC04899792

MMsINC code: MMs00485336

• Type: Neutral
• Formula: C₁₇H₂₇N₅O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1NCCC1)Cc1nc[nH]c1)CC(C)C
• InChI: InChI=1/C17H27N5O4/c1-10(2)6-14(17(25)26)22-16(24)13(7-11-8-18-9-20-11)21-15(23)12-4-3-5-19-12/h8-10,12-14,19H,3-7H2,1-2H3,(H,18,20)(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=84.6997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.434 g/mol
• logS: -2.39677
• SlogP: -0.19553
• Reactive groups: 0

Topological Properties

• Globularity: 0.130806
• Sterimol/B1: 2.41268
• Sterimol/B2: 4.81204
• Sterimol/B3: 5.9832
• Sterimol/B4: 7.41835
• Sterimol/L: 16.1819

Surface and Volume Properties

• Accessible surface: 639.563
• Positive charged surface: 479.381
• Negative charged surface: 160.182
• Volume: 348.5
• Hydrophobic surface: 395.064
• Hydrophilic surface: 244.499

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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