PUBCHEM-ZINC05974264

MMsINC code: MMs03469923

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=67.9331 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: 0.0490288
• Sterimol/B1: 2.47933
• Sterimol/B2: 3.48065
• Sterimol/B3: 3.85782
• Sterimol/B4: 8.15576
• Sterimol/L: 18.2319

Surface and Volume Properties

• Accessible surface: 630.199
• Positive charged surface: 452.956
• Negative charged surface: 177.243
• Volume: 340.5
• Hydrophobic surface: 439.171
• Hydrophilic surface: 191.028

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