BACHEM-ZINC02561127

MMsINC code: MMs00484200

• Type: Neutral
• Formula: C₁₅H₂₃N₃O₃
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C15H23N3O3/c1-9(2)7-13(14(17)20)18-15(21)12(16)8-10-3-5-11(19)6-4-10/h3-6,9,12-13,19H,7-8,16H2,1-2H3,(H2,17,20)(H,18,21)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=75.5804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.367 g/mol
• logS: -2.75987
• SlogP: 0.27817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0967633
• Sterimol/B1: 2.27416
• Sterimol/B2: 3.1055
• Sterimol/B3: 4.44353
• Sterimol/B4: 7.29119
• Sterimol/L: 15.7705

Surface and Volume Properties

• Accessible surface: 553.378
• Positive charged surface: 358.135
• Negative charged surface: 195.243
• Volume: 290.5
• Hydrophobic surface: 296.218
• Hydrophilic surface: 257.16

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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