COMGENEX-ZINC06722803

MMsINC code: MMs01193457

• Type: Neutral
• Formula: C₂₀H₂₃N₅O₃
• SMILES: OC(=O)c1cc2nc(n(c2cc1)Cc1cccnc1)CCNC(=O)NC(C)C
• InChI: InChI=1/C20H23N5O3/c1-13(2)23-20(28)22-9-7-18-24-16-10-15(19(26)27)5-6-17(16)25(18)12-14-4-3-8-21-11-14/h3-6,8,10-11,13H,7,9,12H2,1-2H3,(H,26,27)(H2,22,23,28)

Potential Energy
Epot(MMFF94)=30.7416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.436 g/mol
• logS: -2.71281
• SlogP: 2.69427
• Reactive groups: 1

Topological Properties

• Globularity: 0.0570675
• Sterimol/B1: 2.12339
• Sterimol/B2: 5.21986
• Sterimol/B3: 5.47371
• Sterimol/B4: 7.63839
• Sterimol/L: 19.1231

Surface and Volume Properties

• Accessible surface: 675.641
• Positive charged surface: 453.942
• Negative charged surface: 221.699
• Volume: 364.875
• Hydrophobic surface: 423.462
• Hydrophilic surface: 252.179

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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