FDA-ZINC03831396

MMsINC code: MMs01727282

• 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)=93.2933 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: 0.103653
• Sterimol/B1: 2.27427
• Sterimol/B2: 3.29868
• Sterimol/B3: 4.38595
• Sterimol/B4: 7.74608
• Sterimol/L: 15.6845

Surface and Volume Properties

• Accessible surface: 577.344
• Positive charged surface: 418.246
• Negative charged surface: 159.098
• Volume: 325
• Hydrophobic surface: 327.327
• Hydrophilic surface: 250.017

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