IBS-ZINC04089066

MMsINC code: MMs01879976

• Type: Ionized
• Formula: C₂₂H₂₀N₃O₃-
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])CCc1c2c([nH]c1)cccc2
• InChI: InChI=1/C22H21N3O3/c26-21(10-9-14-12-23-18-7-3-1-5-16(14)18)25-20(22(27)28)11-15-13-24-19-8-4-2-6-17(15)19/h1-8,12-13,20,23-24H,9-11H2,(H,25,26)(H,27,28)/p-1/t20-/m0/s1

Potential Energy
Epot(MMFF94)=50.8953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.42 g/mol
• logS: -4.13986
• SlogP: 2.05914
• Reactive groups: 0

Topological Properties

• Globularity: 0.138175
• Sterimol/B1: 3.76436
• Sterimol/B2: 3.92664
• Sterimol/B3: 4.53101
• Sterimol/B4: 6.98347
• Sterimol/L: 15.3702

Surface and Volume Properties

• Accessible surface: 591.008
• Positive charged surface: 336.521
• Negative charged surface: 246.391
• Volume: 359.125
• Hydrophobic surface: 388.933
• Hydrophilic surface: 202.075

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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