IBS-ZINC03999485

MMsINC code: MMs01873700

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₃
• SMILES: OC(=O)C(N1CCCCC1c1cccnc1)CNC(=O)Cc1ccccc1
• InChI: InChI=1/C21H25N3O3/c25-20(13-16-7-2-1-3-8-16)23-15-19(21(26)27)24-12-5-4-10-18(24)17-9-6-11-22-14-17/h1-3,6-9,11,14,18-19H,4-5,10,12-13,15H2,(H,23,25)(H,26,27)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=99.0777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.449 g/mol
• logS: -2.75012
• SlogP: 2.51617
• Reactive groups: 0

Topological Properties

• Globularity: 0.119086
• Sterimol/B1: 3.68123
• Sterimol/B2: 5.29266
• Sterimol/B3: 5.53939
• Sterimol/B4: 5.66052
• Sterimol/L: 17.2736

Surface and Volume Properties

• Accessible surface: 628.07
• Positive charged surface: 426.9
• Negative charged surface: 201.169
• Volume: 362
• Hydrophobic surface: 514.307
• Hydrophilic surface: 113.763

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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