PUBCHEM-ZINC06223580

MMsINC code: MMs03618641

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₃
• SMILES: O(CC)c1cc(ccc1)C(N1CCCC1C(O)=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C22H28N2O3/c1-4-27-19-8-5-7-17(15-19)21(24-14-6-9-20(24)22(25)26)16-10-12-18(13-11-16)23(2)3/h5,7-8,10-13,15,20-21H,4,6,9,14H2,1-3H3,(H,25,26)/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=138.267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.477 g/mol
• logS: -3.87745
• SlogP: 3.8852
• Reactive groups: 0

Topological Properties

• Globularity: 0.1245
• Sterimol/B1: 2.16489
• Sterimol/B2: 3.00868
• Sterimol/B3: 5.63145
• Sterimol/B4: 9.84126
• Sterimol/L: 16.4461

Surface and Volume Properties

• Accessible surface: 652.182
• Positive charged surface: 498.063
• Negative charged surface: 154.119
• Volume: 371
• Hydrophobic surface: 559.185
• Hydrophilic surface: 92.997

Pharmacophoric Properties

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