PUBCHEM-ZINC02043393

MMsINC code: MMs02864035

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₂
• SMILES: O(C(=O)CC(CCc1ccc(cc1)C(N)=N)c1cc(ccc1)C(N)=N)C
• InChI: InChI=1/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=74.0402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.438 g/mol
• logS: -5.14836
• SlogP: 2.53421
• Reactive groups: 1

Topological Properties

• Globularity: 0.0907026
• Sterimol/B1: 2.49356
• Sterimol/B2: 3.56954
• Sterimol/B3: 5.1386
• Sterimol/B4: 9.61275
• Sterimol/L: 17.2054

Surface and Volume Properties

• Accessible surface: 641.557
• Positive charged surface: 422.485
• Negative charged surface: 219.073
• Volume: 351.5
• Hydrophobic surface: 381.859
• Hydrophilic surface: 259.698

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1