PUBCHEM-ZINC06382931

MMsINC code: MMs03698355

• Type: Neutral
• Formula: C₁₉H₂₂N₆O₂
• SMILES: O=C1N2C(c3c1cccc3NC(=O)Nc1n[nH]c(c1)C1NCCC1)CCC2
• InChI: InChI=1/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=73.2029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.425 g/mol
• logS: -3.16007
• SlogP: 2.9599
• Reactive groups: 0

Topological Properties

• Globularity: 0.041558
• Sterimol/B1: 2.48311
• Sterimol/B2: 3.23864
• Sterimol/B3: 3.60908
• Sterimol/B4: 8.17216
• Sterimol/L: 18.2445

Surface and Volume Properties

• Accessible surface: 622.082
• Positive charged surface: 439.626
• Negative charged surface: 182.455
• Volume: 339.5
• Hydrophobic surface: 439.575
• Hydrophilic surface: 182.507

Pharmacophoric Properties

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