ASINEX-ZINC04453432

MMsINC code: MMs00337459

• Type: Neutral
• Formula: C₂₄H₂₁N₅O
• SMILES: o1c(ccc1C)C1C2C(=CCN(C2)Cc2ccccc2)C(C#N)C(=N)C1(C#N)C#N
• InChI: InChI=1/C24H21N5O/c1-16-7-8-21(30-16)22-20-13-29(12-17-5-3-2-4-6-17)10-9-18(20)19(11-25)23(28)24(22,14-26)15-27/h2-9,19-20,22,28H,10,12-13H2,1H3/b28-23+/t19-,20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=98.1302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.466 g/mol
• logS: -4.64653
• SlogP: 4.20314
• Reactive groups: 0

Topological Properties

• Globularity: 0.201428
• Sterimol/B1: 2.154
• Sterimol/B2: 3.0084
• Sterimol/B3: 5.56187
• Sterimol/B4: 9.58886
• Sterimol/L: 15.8913

Surface and Volume Properties

• Accessible surface: 623.782
• Positive charged surface: 345.734
• Negative charged surface: 278.048
• Volume: 384.25
• Hydrophobic surface: 410.469
• Hydrophilic surface: 213.313

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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