PUBCHEM-ZINC06381325

MMsINC code: MMs03695667

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅
• SMILES: O(C)c1cc(ccc1)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1cc(O)ccc1
• InChI: InChI=1/C23H26N2O5/c1-24(2)11-6-12-25-20(15-7-4-9-17(26)13-15)19(22(28)23(25)29)21(27)16-8-5-10-18(14-16)30-3/h4-5,7-10,13-14,19-20,26H,6,11-12H2,1-3H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=90.5727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.47 g/mol
• logS: -3.54903
• SlogP: 2.3995
• Reactive groups: 0

Topological Properties

• Globularity: 0.102356
• Sterimol/B1: 2.37651
• Sterimol/B2: 4.63233
• Sterimol/B3: 4.83318
• Sterimol/B4: 10.5595
• Sterimol/L: 18.3067

Surface and Volume Properties

• Accessible surface: 700.232
• Positive charged surface: 482.438
• Negative charged surface: 217.794
• Volume: 396.25
• Hydrophobic surface: 542.099
• Hydrophilic surface: 158.133

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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