IBS-ZINC05244839

MMsINC code: MMs01933637

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₂
• SMILES: O=C(NC(C(=O)Nc1ccc(cc1)CC)C)C1NCc2c(C1)cccc2
• InChI: InChI=1/C21H25N3O2/c1-3-15-8-10-18(11-9-15)24-20(25)14(2)23-21(26)19-12-16-6-4-5-7-17(16)13-22-19/h4-11,14,19,22H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,19+/m1/s1

Potential Energy
Epot(MMFF94)=101.187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.45 g/mol
• logS: -4.7946
• SlogP: 2.67304
• Reactive groups: 0

Topological Properties

• Globularity: 0.0589711
• Sterimol/B1: 2.14627
• Sterimol/B2: 3.58391
• Sterimol/B3: 4.524
• Sterimol/B4: 7.0052
• Sterimol/L: 19.9496

Surface and Volume Properties

• Accessible surface: 651.955
• Positive charged surface: 420.02
• Negative charged surface: 231.935
• Volume: 356
• Hydrophobic surface: 509.944
• Hydrophilic surface: 142.011

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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