FDA-ZINC03831395

MMsINC code: MMs01727280

• 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)=97.8663 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: 0.0809847
• Sterimol/B1: 2.46336
• Sterimol/B2: 3.94781
• Sterimol/B3: 4.73821
• Sterimol/B4: 7.75491
• Sterimol/L: 15.5973

Surface and Volume Properties

• Accessible surface: 588.211
• Positive charged surface: 429.245
• Negative charged surface: 158.966
• Volume: 325.5
• Hydrophobic surface: 347.828
• Hydrophilic surface: 240.383

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