ENAMINE-ZINC06875836

MMsINC code: MMs01708019

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₂
• SMILES: O=C(NCC(=O)NC1CCCc2c1cccc2)c1cc(ccc1)C
• InChI: InChI=1/C20H22N2O2/c1-14-6-4-9-16(12-14)20(24)21-13-19(23)22-18-11-5-8-15-7-2-3-10-17(15)18/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=75.6573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.408 g/mol
• logS: -4.84626
• SlogP: 3.01409
• Reactive groups: 0

Topological Properties

• Globularity: 0.045353
• Sterimol/B1: 2.74699
• Sterimol/B2: 4.25696
• Sterimol/B3: 4.68866
• Sterimol/B4: 5.55803
• Sterimol/L: 18.4282

Surface and Volume Properties

• Accessible surface: 603.434
• Positive charged surface: 376.164
• Negative charged surface: 227.271
• Volume: 326
• Hydrophobic surface: 519.569
• Hydrophilic surface: 83.865

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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