BACHEM-ZINC01865984

MMsINC code: MMs00482640

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(C)C
• InChI: InChI=1/C17H23N3O3/c1-10(2)7-15(17(22)23)20-16(21)13(18)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=72.1579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.389 g/mol
• logS: -3.129
• SlogP: 1.65317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0906681
• Sterimol/B1: 2.16305
• Sterimol/B2: 3.8822
• Sterimol/B3: 4.16976
• Sterimol/B4: 6.77946
• Sterimol/L: 16.7525

Surface and Volume Properties

• Accessible surface: 580.599
• Positive charged surface: 359.579
• Negative charged surface: 218.152
• Volume: 312.625
• Hydrophobic surface: 341.646
• Hydrophilic surface: 238.953

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