CHEMBRIDGE-ZINC04846004

MMsINC code: MMs00802518

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₃
• SMILES: O=C1C(C(=O)c2ccccc2)C(N(CCCN(CC)CC)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C25H30N2O3/c1-4-26(5-2)16-9-17-27-22(19-14-12-18(3)13-15-19)21(24(29)25(27)30)23(28)20-10-7-6-8-11-20/h6-8,10-15,21-22H,4-5,9,16-17H2,1-3H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=78.9372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.526 g/mol
• logS: -4.98894
• SlogP: 3.77392
• Reactive groups: 0

Topological Properties

• Globularity: 0.127023
• Sterimol/B1: 3.49943
• Sterimol/B2: 5.73233
• Sterimol/B3: 5.994
• Sterimol/B4: 8.13751
• Sterimol/L: 17.9667

Surface and Volume Properties

• Accessible surface: 733.777
• Positive charged surface: 445.263
• Negative charged surface: 288.513
• Volume: 417.125
• Hydrophobic surface: 593.363
• Hydrophilic surface: 140.414

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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