IFLAB-ZINC04163144

MMsINC code: MMs02023329

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₂
• SMILES: O=C(C(=O)NC1CCCCC1C)c1c2c([nH]c1)cccc2
• InChI: InChI=1/C17H20N2O2/c1-11-6-2-4-8-14(11)19-17(21)16(20)13-10-18-15-9-5-3-7-12(13)15/h3,5,7,9-11,14,18H,2,4,6,8H2,1H3,(H,19,21)/t11-,14-/m1/s1

Potential Energy
Epot(MMFF94)=59.2159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.359 g/mol
• logS: -3.82517
• SlogP: 3.0455
• Reactive groups: 0

Topological Properties

• Globularity: 0.0520911
• Sterimol/B1: 2.27899
• Sterimol/B2: 2.42495
• Sterimol/B3: 4.7978
• Sterimol/B4: 5.95992
• Sterimol/L: 16.9614

Surface and Volume Properties

• Accessible surface: 526.685
• Positive charged surface: 336.477
• Negative charged surface: 184.547
• Volume: 285.125
• Hydrophobic surface: 399.465
• Hydrophilic surface: 127.22

Pharmacophoric Properties

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