IBS-ZINC04980731

MMsINC code: MMs01909886

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₄
• SMILES: O(C)c1cc(ccc1)C(=O)C1C(N(CCCN(CC)CC)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C25H30N2O4/c1-4-26(5-2)15-10-16-27-22(18-11-7-6-8-12-18)21(24(29)25(27)30)23(28)19-13-9-14-20(17-19)31-3/h6-9,11-14,17,21-22H,4-5,10,15-16H2,1-3H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=87.9007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.525 g/mol
• logS: -4.5654
• SlogP: 3.4741
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980486
• Sterimol/B1: 3.53186
• Sterimol/B2: 4.55664
• Sterimol/B3: 6.48748
• Sterimol/B4: 8.39351
• Sterimol/L: 19.11

Surface and Volume Properties

• Accessible surface: 740.828
• Positive charged surface: 478.023
• Negative charged surface: 262.804
• Volume: 423.75
• Hydrophobic surface: 590.902
• Hydrophilic surface: 149.926

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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