ENAMINE-ZINC06115113

MMsINC code: MMs01658523

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₃
• SMILES: O(C(=O)c1c2c([nH]c1)cccc2)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C22H22N2O3/c1-14(27-22(26)18-13-23-19-11-5-4-10-17(18)19)21(25)24-20-12-6-8-15-7-2-3-9-16(15)20/h2-5,7,9-11,13-14,20,23H,6,8,12H2,1H3,(H,24,25)/t14-,20+/m0/s1

Potential Energy
Epot(MMFF94)=76.1237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.429 g/mol
• logS: -5.22505
• SlogP: 4.00247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0606856
• Sterimol/B1: 1.969
• Sterimol/B2: 3.76371
• Sterimol/B3: 4.6791
• Sterimol/B4: 8.83859
• Sterimol/L: 18.6561

Surface and Volume Properties

• Accessible surface: 641.389
• Positive charged surface: 378.707
• Negative charged surface: 256.419
• Volume: 353.125
• Hydrophobic surface: 518.256
• Hydrophilic surface: 123.133

Pharmacophoric Properties

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