IBS-ZINC04137399

MMsINC code: MMs01881520

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)C(=O)C1=O)c1ncccc1
• InChI: InChI=1/C23H25N3O5/c1-30-17-6-4-5-16(15-17)21(27)19-20(18-7-2-3-8-24-18)26(23(29)22(19)28)10-9-25-11-13-31-14-12-25/h2-8,15,19-20H,9-14H2,1H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=114.676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.469 g/mol
• logS: -2.89547
• SlogP: 1.4694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0592002
• Sterimol/B1: 3.0247
• Sterimol/B2: 3.79426
• Sterimol/B3: 4.83523
• Sterimol/B4: 6.90166
• Sterimol/L: 19.9409

Surface and Volume Properties

• Accessible surface: 690.24
• Positive charged surface: 484.106
• Negative charged surface: 206.134
• Volume: 399
• Hydrophobic surface: 560.781
• Hydrophilic surface: 129.459

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 7
• 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