NCID-ZINC01579635

MMsINC code: MMs02237425

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=62.4638 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: 0.157404
• Sterimol/B1: 3.12557
• Sterimol/B2: 4.13378
• Sterimol/B3: 5.50967
• Sterimol/B4: 5.94633
• Sterimol/L: 13.1784

Surface and Volume Properties

• Accessible surface: 517.329
• Positive charged surface: 331.82
• Negative charged surface: 182.729
• Volume: 294.5
• Hydrophobic surface: 284.456
• Hydrophilic surface: 232.873

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