NCID-ZINC01579634

MMsINC code: MMs02237424

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

Potential Energy
Epot(MMFF94)=59.3939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.362 g/mol
• logS: -2.61378
• SlogP: 1.40717
• Reactive groups: 0

Topological Properties

• Globularity: 0.151476
• Sterimol/B1: 2.47153
• Sterimol/B2: 5.21392
• Sterimol/B3: 5.25125
• Sterimol/B4: 7.48332
• Sterimol/L: 13.7186

Surface and Volume Properties

• Accessible surface: 547.831
• Positive charged surface: 355.906
• Negative charged surface: 189.038
• Volume: 295.375
• Hydrophobic surface: 321.079
• Hydrophilic surface: 226.752

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