PUBCHEM-ZINC04054230

MMsINC code: MMs03088560

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₃
• SMILES: OC(=O)C(NCc1cccnc1)CC(=O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1/C22H26N2O3/c25-21(13-20(22(26)27)24-15-16-5-4-12-23-14-16)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h4-5,8-12,14,17,20,24H,1-3,6-7,13,15H2,(H,26,27)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=78.0592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.461 g/mol
• logS: -4.79223
• SlogP: 4.2115
• Reactive groups: 0

Topological Properties

• Globularity: 0.0469008
• Sterimol/B1: 2.47061
• Sterimol/B2: 3.481
• Sterimol/B3: 3.81416
• Sterimol/B4: 9.49082
• Sterimol/L: 18.8733

Surface and Volume Properties

• Accessible surface: 661.761
• Positive charged surface: 464.757
• Negative charged surface: 197.004
• Volume: 367
• Hydrophobic surface: 530.586
• Hydrophilic surface: 131.175

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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