IBS-ZINC04041298

MMsINC code: MMs01876907

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2ccc(OC)cc2)C(=O)C1=O)c1ncccc1
• InChI: InChI=1/C23H25N3O5/c1-30-17-7-5-16(6-8-17)21(27)19-20(18-4-2-3-9-24-18)26(23(29)22(19)28)11-10-25-12-14-31-15-13-25/h2-9,19-20H,10-15H2,1H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=115.912 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: 0.0707073
• Sterimol/B1: 3.9436
• Sterimol/B2: 4.11051
• Sterimol/B3: 4.75478
• Sterimol/B4: 7.52279
• Sterimol/L: 19.678

Surface and Volume Properties

• Accessible surface: 703.808
• Positive charged surface: 491.168
• Negative charged surface: 212.64
• Volume: 400.25
• Hydrophobic surface: 575.793
• Hydrophilic surface: 128.015

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