BACHEM-ZINC04899795

MMsINC code: MMs00485342

• Type: Neutral
• Formula: C₁₆H₂₅N₅O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1NCCC1)Cc1nc[nH]c1)C(C)C
• InChI: InChI=1/C16H25N5O4/c1-9(2)13(16(24)25)21-15(23)12(6-10-7-17-8-19-10)20-14(22)11-4-3-5-18-11/h7-9,11-13,18H,3-6H2,1-2H3,(H,17,19)(H,20,22)(H,21,23)(H,24,25)/t11-,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=88.1927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.407 g/mol
• logS: -1.5681
• SlogP: -0.58563
• Reactive groups: 0

Topological Properties

• Globularity: 0.0797545
• Sterimol/B1: 2.65693
• Sterimol/B2: 3.42729
• Sterimol/B3: 3.71815
• Sterimol/B4: 8.19581
• Sterimol/L: 16.0511

Surface and Volume Properties

• Accessible surface: 603.72
• Positive charged surface: 451.761
• Negative charged surface: 151.959
• Volume: 329
• Hydrophobic surface: 370.027
• Hydrophilic surface: 233.693

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