ENAMINE-ZINC03600584

MMsINC code: MMs01521022

• Type: Neutral
• Formula: C₂₂H₂₁N₃O₄
• SMILES: O=C1N(CC(=O)Nc2cc(ccc2)C(=O)C)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C22H21N3O4/c1-14(26)16-7-4-9-17(12-16)23-19(27)13-25-20(28)22(24-21(25)29)11-5-8-15-6-2-3-10-18(15)22/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,27)(H,24,29)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=78.541 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.427 g/mol
• logS: -5.01195
• SlogP: 2.92277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0457419
• Sterimol/B1: 2.66023
• Sterimol/B2: 3.70264
• Sterimol/B3: 4.18914
• Sterimol/B4: 7.01961
• Sterimol/L: 18.1844

Surface and Volume Properties

• Accessible surface: 644.011
• Positive charged surface: 376.062
• Negative charged surface: 267.949
• Volume: 363.375
• Hydrophobic surface: 483.5
• Hydrophilic surface: 160.511

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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