BACHEM-ZINC04899726

MMsINC code: MMs00485250

• Type: Neutral
• Formula: C₁₅H₂₆N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C)Cc1nc[nH]c1)CCCCN
• InChI: InChI=1/C15H26N6O4/c1-9(17)13(22)21-12(6-10-7-18-8-19-10)14(23)20-11(15(24)25)4-2-3-5-16/h7-9,11-12H,2-6,16-17H2,1H3,(H,18,19)(H,20,23)(H,21,22)(H,24,25)/t9-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=70.6453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.411 g/mol
• logS: -0.83327
• SlogP: -1.51743
• Reactive groups: 0

Topological Properties

• Globularity: 0.190557
• Sterimol/B1: 2.1543
• Sterimol/B2: 4.25072
• Sterimol/B3: 7.09248
• Sterimol/B4: 8.26942
• Sterimol/L: 16.0579

Surface and Volume Properties

• Accessible surface: 635.349
• Positive charged surface: 484.806
• Negative charged surface: 150.544
• Volume: 334
• Hydrophobic surface: 306.227
• Hydrophilic surface: 329.122

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0