ASINEX-ZINC01350482

MMsINC code: MMs00242755

• Type: Neutral
• Formula: C₁₉H₂₀N₄O₂
• SMILES: O(C)c1ccc(NC(=O)N2CCCC2c2[nH]c3c(n2)cccc3)cc1
• InChI: InChI=1/C19H20N4O2/c1-25-14-10-8-13(9-11-14)20-19(24)23-12-4-7-17(23)18-21-15-5-2-3-6-16(15)22-18/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,20,24)(H,21,22)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=58.8395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.395 g/mol
• logS: -3.94438
• SlogP: 4.036
• Reactive groups: 0

Topological Properties

• Globularity: 0.105978
• Sterimol/B1: 3.86608
• Sterimol/B2: 4.31242
• Sterimol/B3: 4.66748
• Sterimol/B4: 7.66018
• Sterimol/L: 15.778

Surface and Volume Properties

• Accessible surface: 610.071
• Positive charged surface: 418.472
• Negative charged surface: 191.599
• Volume: 323.625
• Hydrophobic surface: 537.671
• Hydrophilic surface: 72.4

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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