PUBCHEM-ZINC02033818

MMsINC code: MMs02860221

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)Cc1ccccc1
• InChI: InChI=1/C20H21N3O3/c21-16(11-14-12-22-17-9-5-4-8-15(14)17)19(24)23-18(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=86.7388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.406 g/mol
• logS: -3.39895
• SlogP: 1.84974
• Reactive groups: 0

Topological Properties

• Globularity: 0.179508
• Sterimol/B1: 2.35528
• Sterimol/B2: 3.18003
• Sterimol/B3: 5.88575
• Sterimol/B4: 8.40802
• Sterimol/L: 14.7298

Surface and Volume Properties

• Accessible surface: 597.891
• Positive charged surface: 337.136
• Negative charged surface: 256.568
• Volume: 340.75
• Hydrophobic surface: 395.811
• Hydrophilic surface: 202.08

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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