ASINEX-ZINC04911559

MMsINC code: MMs00403849

• Type: Neutral
• Formula: C₂₂H₂₃N₅O₄
• SMILES: O(CC(O)Cn1c2c(nc1NCC=C)N(C)C(=O)NC2=O)c1cc2c(cc1)cccc2
• InChI: InChI=1/C22H23N5O4/c1-3-10-23-21-24-19-18(20(29)25-22(30)26(19)2)27(21)12-16(28)13-31-17-9-8-14-6-4-5-7-15(14)11-17/h3-9,11,16,28H,1,10,12-13H2,2H3,(H,23,24)(H,25,29,30)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=30.2983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.457 g/mol
• logS: -5.20881
• SlogP: 2.6401
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579135
• Sterimol/B1: 3.45428
• Sterimol/B2: 4.24513
• Sterimol/B3: 4.95495
• Sterimol/B4: 9.5809
• Sterimol/L: 19.8727

Surface and Volume Properties

• Accessible surface: 716.514
• Positive charged surface: 454.692
• Negative charged surface: 250.275
• Volume: 393
• Hydrophobic surface: 485.26
• Hydrophilic surface: 231.254

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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