FDA-ZINC03831398

MMsINC code: MMs01727284

• Type: Neutral
• Formula: C₁₆H₂₂N₆O₄
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11+,12-/m0/s1

Potential Energy
Epot(MMFF94)=87.4391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.39 g/mol
• logS: -1.65224
• SlogP: -1.80813
• Reactive groups: 0

Topological Properties

• Globularity: 0.0768057
• Sterimol/B1: 2.25408
• Sterimol/B2: 3.52826
• Sterimol/B3: 3.88103
• Sterimol/B4: 8.08912
• Sterimol/L: 15.421

Surface and Volume Properties

• Accessible surface: 576.148
• Positive charged surface: 419.488
• Negative charged surface: 156.66
• Volume: 324.875
• Hydrophobic surface: 329.66
• Hydrophilic surface: 246.488

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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