PUBCHEM-ZINC05776873

MMsINC code: MMs03382901

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₃
• SMILES: OC(=O)C(NC(=O)NC1CCCCC1)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C18H23N3O3/c22-17(23)16(21-18(24)20-13-6-2-1-3-7-13)10-12-11-19-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16,19H,1-3,6-7,10H2,(H,22,23)(H2,20,21,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=18.1837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.4 g/mol
• logS: -3.19058
• SlogP: 2.79547
• Reactive groups: 1

Topological Properties

• Globularity: 0.10671
• Sterimol/B1: 2.4149
• Sterimol/B2: 4.17048
• Sterimol/B3: 6.22837
• Sterimol/B4: 7.44055
• Sterimol/L: 15.5083

Surface and Volume Properties

• Accessible surface: 594.482
• Positive charged surface: 397.082
• Negative charged surface: 193.507
• Volume: 317.5
• Hydrophobic surface: 425.159
• Hydrophilic surface: 169.323

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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