ENAMINE-ZINC03234773

MMsINC code: MMs01321057

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₃
• SMILES: O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)NC(C)c1ccccc1
• InChI: InChI=1/C22H24N2O3/c1-16(17-8-3-2-4-9-17)24-21(25)15-27-22(26)13-7-10-18-14-23-20-12-6-5-11-19(18)20/h2-6,8-9,11-12,14,16,23H,7,10,13,15H2,1H3,(H,24,25)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=59.2927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.445 g/mol
• logS: -4.46935
• SlogP: 4.00667
• Reactive groups: 1

Topological Properties

• Globularity: 0.0454607
• Sterimol/B1: 2.17079
• Sterimol/B2: 3.31506
• Sterimol/B3: 6.14654
• Sterimol/B4: 6.22469
• Sterimol/L: 21.6424

Surface and Volume Properties

• Accessible surface: 702.319
• Positive charged surface: 428.233
• Negative charged surface: 268.94
• Volume: 365.875
• Hydrophobic surface: 552.802
• Hydrophilic surface: 149.517

Pharmacophoric Properties

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