PHARMEK-ZINC01797614

MMsINC code: MMs02622158

• Type: Neutral
• Formula: C₂₄H₂₀N₄O₄
• SMILES: o1c2c(cc1/C(/O)=C\1/C(N(CCCn3ccnc3)C(=O)C/1=O)c1ccncc1)cccc2
• InChI: InChI=1/C24H20N4O4/c29-22(19-14-17-4-1-2-5-18(17)32-19)20-21(16-6-8-25-9-7-16)28(24(31)23(20)30)12-3-11-27-13-10-26-15-27/h1-2,4-10,13-15,21,29H,3,11-12H2/b22-20-/t21-/m0/s1

Potential Energy
Epot(MMFF94)=73.4071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.448 g/mol
• logS: -4.69705
• SlogP: 3.8982
• Reactive groups: 1

Topological Properties

• Globularity: 0.123106
• Sterimol/B1: 2.85815
• Sterimol/B2: 3.93252
• Sterimol/B3: 4.90288
• Sterimol/B4: 8.66811
• Sterimol/L: 16.3937

Surface and Volume Properties

• Accessible surface: 645.237
• Positive charged surface: 433.721
• Negative charged surface: 207.679
• Volume: 393.625
• Hydrophobic surface: 485.448
• Hydrophilic surface: 159.789

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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