ENAMINE-ZINC04476936

MMsINC code: MMs01540296

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC1(C)c1ccc(cc1)C
• InChI: InChI=1/C20H27N3O3/c1-13-8-10-15(11-9-13)20(3)18(25)23(19(26)22-20)12-17(24)21-16-7-5-4-6-14(16)2/h8-11,14,16H,4-7,12H2,1-3H3,(H,21,24)(H,22,26)/t14-,16-,20+/m0/s1

Potential Energy
Epot(MMFF94)=45.8753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.454 g/mol
• logS: -4.449
• SlogP: 2.76842
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473602
• Sterimol/B1: 3.30167
• Sterimol/B2: 3.49462
• Sterimol/B3: 4.65939
• Sterimol/B4: 5.38553
• Sterimol/L: 19.2189

Surface and Volume Properties

• Accessible surface: 636.558
• Positive charged surface: 420.294
• Negative charged surface: 216.264
• Volume: 354.875
• Hydrophobic surface: 483.716
• Hydrophilic surface: 152.842

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1