BACHEM-ZINC02384982

MMsINC code: MMs00482938

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)C(C)C
• InChI: InChI=1/C16H21N3O3/c1-9(2)14(16(21)22)19-15(20)12(17)7-10-8-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=77.1666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.362 g/mol
• logS: -2.30033
• SlogP: 1.26307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0729478
• Sterimol/B1: 3.79342
• Sterimol/B2: 3.85187
• Sterimol/B3: 4.14501
• Sterimol/B4: 4.23219
• Sterimol/L: 16.8252

Surface and Volume Properties

• Accessible surface: 546.785
• Positive charged surface: 350.702
• Negative charged surface: 192.202
• Volume: 292.875
• Hydrophobic surface: 317.625
• Hydrophilic surface: 229.16

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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