BACHEM-ZINC04899758

MMsINC code: MMs00485293

• Type: Neutral
• Formula: C₁₄H₂₄N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CN)CCCCN)Cc1nc[nH]c1
• InChI: InChI=1/C14H24N6O4/c15-4-2-1-3-10(19-12(21)6-16)13(22)20-11(14(23)24)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=78.7557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.384 g/mol
• logS: -0.50606
• SlogP: -1.90593
• Reactive groups: 0

Topological Properties

• Globularity: 0.209321
• Sterimol/B1: 3.30173
• Sterimol/B2: 3.33487
• Sterimol/B3: 7.44779
• Sterimol/B4: 8.3208
• Sterimol/L: 15.1131

Surface and Volume Properties

• Accessible surface: 624.098
• Positive charged surface: 493.098
• Negative charged surface: 131
• Volume: 318.75
• Hydrophobic surface: 292.899
• Hydrophilic surface: 331.199

Pharmacophoric Properties

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