ENAMINE-ZINC03326549

MMsINC code: MMs01373586

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₂
• SMILES: O=C(NC(C(C)C)C(=O)NC1CCCCCCC1)c1ccccc1
• InChI: InChI=1/C20H30N2O2/c1-15(2)18(22-19(23)16-11-7-6-8-12-16)20(24)21-17-13-9-4-3-5-10-14-17/h6-8,11-12,15,17-18H,3-5,9-10,13-14H2,1-2H3,(H,21,24)(H,22,23)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=122.349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.472 g/mol
• logS: -4.93591
• SlogP: 3.6701
• Reactive groups: 0

Topological Properties

• Globularity: 0.102386
• Sterimol/B1: 2.13798
• Sterimol/B2: 3.36387
• Sterimol/B3: 6.07567
• Sterimol/B4: 6.84746
• Sterimol/L: 16.4443

Surface and Volume Properties

• Accessible surface: 604.084
• Positive charged surface: 402.231
• Negative charged surface: 201.853
• Volume: 348.125
• Hydrophobic surface: 515.227
• Hydrophilic surface: 88.857

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