IBS-ZINC05180043

MMsINC code: MMs01927832

• Type: Neutral
• Formula: C₂₃H₂₄N₄O₃
• SMILES: O=C1C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCN(C)C)C1=O)c1ccccc1
• InChI: InChI=1/C23H24N4O3/c1-15-19(26-12-8-7-11-17(26)24-15)21(28)18-20(16-9-5-4-6-10-16)27(14-13-25(2)3)23(30)22(18)29/h4-12,18,20H,13-14H2,1-3H3/t18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=82.2026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.47 g/mol
• logS: -3.35598
• SlogP: 2.29762
• Reactive groups: 0

Topological Properties

• Globularity: 0.126629
• Sterimol/B1: 2.66434
• Sterimol/B2: 4.71784
• Sterimol/B3: 5.9856
• Sterimol/B4: 7.66544
• Sterimol/L: 16.9012

Surface and Volume Properties

• Accessible surface: 653.867
• Positive charged surface: 413.752
• Negative charged surface: 240.114
• Volume: 389.75
• Hydrophobic surface: 545.173
• Hydrophilic surface: 108.694

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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