IBS-ZINC02136111

MMsINC code: MMs01793923

• Type: Neutral
• Formula: C₂₂H₂₀N₄O₄
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)CC(=O)N
• InChI: InChI=1/C22H20N4O4/c23-16(27)10-15-17-18(20(29)26(19(17)28)11-12-6-2-1-3-7-12)22(25-15)13-8-4-5-9-14(13)24-21(22)30/h1-9,15,17-18,25H,10-11H2,(H2,23,27)(H,24,30)/t15-,17+,18-,22+/m1/s1

Potential Energy
Epot(MMFF94)=81.2517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.426 g/mol
• logS: -3.66922
• SlogP: 1.0605
• Reactive groups: 0

Topological Properties

• Globularity: 0.156474
• Sterimol/B1: 3.74968
• Sterimol/B2: 4.89067
• Sterimol/B3: 5.75826
• Sterimol/B4: 7.57135
• Sterimol/L: 14.1717

Surface and Volume Properties

• Accessible surface: 611.714
• Positive charged surface: 371.972
• Negative charged surface: 239.742
• Volume: 361.125
• Hydrophobic surface: 400.015
• Hydrophilic surface: 211.699

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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