CHEMSTAR-ZINC00972476

MMsINC code: MMs01076701

• Type: Neutral
• Formula: C₂₅H₃₂N₄O₂
• SMILES: O=C(NC1CCC(CC1)CC1CCC(NC(=O)c2cccnc2)CC1)c1cccnc1
• InChI: InChI=1/C25H32N4O2/c30-24(20-3-1-13-26-16-20)28-22-9-5-18(6-10-22)15-19-7-11-23(12-8-19)29-25(31)21-4-2-14-27-17-21/h1-4,13-14,16-19,22-23H,5-12,15H2,(H,28,30)(H,29,31)/t18-,19-,22-,23-

Potential Energy
Epot(MMFF94)=82.459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.557 g/mol
• logS: -4.16182
• SlogP: 4.1441
• Reactive groups: 0

Topological Properties

• Globularity: 0.0320632
• Sterimol/B1: 3.4118
• Sterimol/B2: 3.60886
• Sterimol/B3: 3.69048
• Sterimol/B4: 6.20091
• Sterimol/L: 24.1747

Surface and Volume Properties

• Accessible surface: 748.03
• Positive charged surface: 553.494
• Negative charged surface: 194.536
• Volume: 424.375
• Hydrophobic surface: 643.361
• Hydrophilic surface: 104.669

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1