PUBCHEM-ZINC02735401

MMsINC code: MMs02913341

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₃
• SMILES: OC(=O)C1(CCC(C(=O)Nc2ccccc2\N=C\c2cn(nc2C)C)C1(C)C)C
• InChI: InChI=1/C22H28N4O3/c1-14-15(13-26(5)25-14)12-23-17-8-6-7-9-18(17)24-19(27)16-10-11-22(4,20(28)29)21(16,2)3/h6-9,12-13,16H,10-11H2,1-5H3,(H,24,27)(H,28,29)/b23-12+/t16-,22+/m1/s1

Potential Energy
Epot(MMFF94)=130.326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.491 g/mol
• logS: -3.65031
• SlogP: 4.30392
• Reactive groups: 0

Topological Properties

• Globularity: 0.0911458
• Sterimol/B1: 2.81297
• Sterimol/B2: 3.10589
• Sterimol/B3: 5.66064
• Sterimol/B4: 8.50527
• Sterimol/L: 17.7197

Surface and Volume Properties

• Accessible surface: 661.45
• Positive charged surface: 437.781
• Negative charged surface: 223.67
• Volume: 387.125
• Hydrophobic surface: 488.371
• Hydrophilic surface: 173.079

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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