OTAVA-ZINC01923229

MMsINC code: MMs02567708

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₃
• SMILES: O(C(C(=O)Nc1ccccc1)C)c1ccc(cc1)C(=O)NC1CCCCC1
• InChI: InChI=1/C22H26N2O3/c1-16(21(25)23-18-8-4-2-5-9-18)27-20-14-12-17(13-15-20)22(26)24-19-10-6-3-7-11-19/h2,4-5,8-9,12-16,19H,3,6-7,10-11H2,1H3,(H,23,25)(H,24,26)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=93.3061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.461 g/mol
• logS: -5.37617
• SlogP: 4.1551
• Reactive groups: 0

Topological Properties

• Globularity: 0.036776
• Sterimol/B1: 1.969
• Sterimol/B2: 4.34329
• Sterimol/B3: 4.84468
• Sterimol/B4: 6.03961
• Sterimol/L: 22.1722

Surface and Volume Properties

• Accessible surface: 676.875
• Positive charged surface: 428.375
• Negative charged surface: 248.501
• Volume: 368.5
• Hydrophobic surface: 577.745
• Hydrophilic surface: 99.13

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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