BACHEM-ZINC02391104

MMsINC code: MMs00483074

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₂
• SMILES: O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)CCCCN)C
• InChI: InChI=1/C19H26N4O2/c1-13(22-19(25)17(21)8-4-5-11-20)18(24)23-16-10-9-14-6-2-3-7-15(14)12-16/h2-3,6-7,9-10,12-13,17H,4-5,8,11,20-21H2,1H3,(H,22,25)(H,23,24)/t13-,17-/m0/s1

Potential Energy
Epot(MMFF94)=87.1959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.443 g/mol
• logS: -3.95266
• SlogP: 1.7393
• Reactive groups: 0

Topological Properties

• Globularity: 0.0533377
• Sterimol/B1: 2.20227
• Sterimol/B2: 2.78685
• Sterimol/B3: 4.75338
• Sterimol/B4: 9.11488
• Sterimol/L: 18.0982

Surface and Volume Properties

• Accessible surface: 656.655
• Positive charged surface: 436.703
• Negative charged surface: 210.161
• Volume: 347.75
• Hydrophobic surface: 451.324
• Hydrophilic surface: 205.331

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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