IBS-ZINC05215694

MMsINC code: MMs01931915

• Type: Neutral
• Formula: C₂₁H₂₂N₄O
• SMILES: O(CC)c1cc2c3ncnc(NCCCc4ccccc4)c3[nH]c2cc1
• InChI: InChI=1/C21H22N4O/c1-2-26-16-10-11-18-17(13-16)19-20(25-18)21(24-14-23-19)22-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,25H,2,6,9,12H2,1H3,(H,22,23,24)

Potential Energy
Epot(MMFF94)=48.6819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.434 g/mol
• logS: -4.90957
• SlogP: 4.55447
• Reactive groups: 0

Topological Properties

• Globularity: 0.02066
• Sterimol/B1: 3.46548
• Sterimol/B2: 3.61694
• Sterimol/B3: 3.61894
• Sterimol/B4: 6.75602
• Sterimol/L: 21.8631

Surface and Volume Properties

• Accessible surface: 661.027
• Positive charged surface: 444.316
• Negative charged surface: 210.734
• Volume: 351.875
• Hydrophobic surface: 526.418
• Hydrophilic surface: 134.609

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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