IBS-ZINC04137467

MMsINC code: MMs01881680

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: O(C)c1cc(ccc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C23H26N2O4/c1-15-8-10-16(11-9-15)20-19(21(26)17-6-5-7-18(14-17)29-4)22(27)23(28)25(20)13-12-24(2)3/h5-11,14,19-20H,12-13H2,1-4H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=96.6272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -4.18313
• SlogP: 2.61222
• Reactive groups: 0

Topological Properties

• Globularity: 0.10811
• Sterimol/B1: 2.05328
• Sterimol/B2: 3.29848
• Sterimol/B3: 5.52626
• Sterimol/B4: 11.4355
• Sterimol/L: 17.4779

Surface and Volume Properties

• Accessible surface: 689.372
• Positive charged surface: 463.206
• Negative charged surface: 226.166
• Volume: 387.5
• Hydrophobic surface: 580.968
• Hydrophilic surface: 108.404

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