IBS-ZINC02137849

MMsINC code: MMs01794232

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄
• SMILES: O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NCCCCCC(O)=O
• InChI: InChI=1/C19H25N3O4/c1-13(2)17(18(25)20-11-7-3-4-10-16(23)24)22-12-21-15-9-6-5-8-14(15)19(22)26/h5-6,8-9,12-13,17H,3-4,7,10-11H2,1-2H3,(H,20,25)(H,23,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=48.1018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.426 g/mol
• logS: -3.36813
• SlogP: 2.588
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466263
• Sterimol/B1: 2.5072
• Sterimol/B2: 3.61481
• Sterimol/B3: 4.1406
• Sterimol/B4: 7.14377
• Sterimol/L: 21.152

Surface and Volume Properties

• Accessible surface: 648.051
• Positive charged surface: 419.944
• Negative charged surface: 228.107
• Volume: 345.75
• Hydrophobic surface: 430.278
• Hydrophilic surface: 217.773

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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