ANALYTICONDISCOVERY-ZINC03839120

MMsINC code: MMs00026396

• Type: Neutral
• Formula: C₁₈H₂₆N₆O₄
• SMILES: O=C(N1CCC(NC(=O)NCC=C)C1C(=O)N(CC(=O)N)C)c1n(ccc1)C
• InChI: InChI=1/C18H26N6O4/c1-4-8-20-18(28)21-12-7-10-24(16(26)13-6-5-9-22(13)2)15(12)17(27)23(3)11-14(19)25/h4-6,9,12,15H,1,7-8,10-11H2,2-3H3,(H2,19,25)(H2,20,21,28)/t12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=73.5026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.444 g/mol
• logS: -1.12094
• SlogP: -0.6037
• Reactive groups: 1

Topological Properties

• Globularity: 0.0713353
• Sterimol/B1: 2.50322
• Sterimol/B2: 5.03541
• Sterimol/B3: 5.21504
• Sterimol/B4: 7.94347
• Sterimol/L: 18.3286

Surface and Volume Properties

• Accessible surface: 670.49
• Positive charged surface: 468.412
• Negative charged surface: 202.077
• Volume: 368.75
• Hydrophobic surface: 393.942
• Hydrophilic surface: 276.548

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1