PUBCHEM-ZINC05986490

MMsINC code: MMs03478729

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₂
• SMILES: o1cc(nc1-c1ccccc1N)C(=O)NC1CCCCC1C
• InChI: InChI=1/C17H21N3O2/c1-11-6-2-5-9-14(11)19-16(21)15-10-22-17(20-15)12-7-3-4-8-13(12)18/h3-4,7-8,10-11,14H,2,5-6,9,18H2,1H3,(H,19,21)/t11-,14+/m0/s1

Potential Energy
Epot(MMFF94)=65.1968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.374 g/mol
• logS: -4.57791
• SlogP: 3.2323
• Reactive groups: 0

Topological Properties

• Globularity: 0.116342
• Sterimol/B1: 2.27486
• Sterimol/B2: 4.64059
• Sterimol/B3: 5.22312
• Sterimol/B4: 6.53422
• Sterimol/L: 14.7578

Surface and Volume Properties

• Accessible surface: 554.503
• Positive charged surface: 360.853
• Negative charged surface: 193.65
• Volume: 297
• Hydrophobic surface: 436.715
• Hydrophilic surface: 117.788

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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