PUBCHEM-ZINC06345236

MMsINC code: MMs03678720

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₃
• SMILES: OCC(NC(=O)c1nc2c(cc1)cccc2)C(=O)NCC1CCCCC1
• InChI: InChI=1/C20H25N3O3/c24-13-18(19(25)21-12-14-6-2-1-3-7-14)23-20(26)17-11-10-15-8-4-5-9-16(15)22-17/h4-5,8-11,14,18,24H,1-3,6-7,12-13H2,(H,21,25)(H,23,26)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=78.1385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.438 g/mol
• logS: -4.41687
• SlogP: 2.022
• Reactive groups: 0

Topological Properties

• Globularity: 0.0364331
• Sterimol/B1: 3.24326
• Sterimol/B2: 3.51701
• Sterimol/B3: 3.97549
• Sterimol/B4: 6.01903
• Sterimol/L: 20.2277

Surface and Volume Properties

• Accessible surface: 646.95
• Positive charged surface: 434.822
• Negative charged surface: 206.592
• Volume: 349.875
• Hydrophobic surface: 508.531
• Hydrophilic surface: 138.419

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1