PUBCHEM-ZINC05059552

MMsINC code: MMs03194608

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₃
• SMILES: O(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC
• InChI: InChI=1/C18H25N3O3/c1-4-19-17(22)16(21-18(23)24-11-12(2)3)9-13-10-20-15-8-6-5-7-14(13)15/h5-8,10,12,16,20H,4,9,11H2,1-3H3,(H,19,22)(H,21,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=33.3669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.416 g/mol
• logS: -3.18973
• SlogP: 2.59727
• Reactive groups: 0

Topological Properties

• Globularity: 0.117581
• Sterimol/B1: 2.57116
• Sterimol/B2: 3.36332
• Sterimol/B3: 4.8095
• Sterimol/B4: 11.7364
• Sterimol/L: 14.6619

Surface and Volume Properties

• Accessible surface: 642.901
• Positive charged surface: 429.029
• Negative charged surface: 209.331
• Volume: 332.75
• Hydrophobic surface: 463.049
• Hydrophilic surface: 179.852

Pharmacophoric Properties

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