CHEMBRIDGE-ZINC00248290

MMsINC code: MMs00598170

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₂
• SMILES: O=C(NC(C(C)C)C(=O)NCc1cccnc1)C1CCCCC1
• InChI: InChI=1/C18H27N3O2/c1-13(2)16(21-17(22)15-8-4-3-5-9-15)18(23)20-12-14-7-6-10-19-11-14/h6-7,10-11,13,15-16H,3-5,8-9,12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=50.3264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.433 g/mol
• logS: -3.03071
• SlogP: 2.6853
• Reactive groups: 0

Topological Properties

• Globularity: 0.0722056
• Sterimol/B1: 2.40735
• Sterimol/B2: 2.77817
• Sterimol/B3: 5.11488
• Sterimol/B4: 6.39154
• Sterimol/L: 18.5981

Surface and Volume Properties

• Accessible surface: 590.926
• Positive charged surface: 438.933
• Negative charged surface: 151.994
• Volume: 326
• Hydrophobic surface: 471.488
• Hydrophilic surface: 119.438

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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