PUBCHEM-ZINC05963340

MMsINC code: MMs03463726

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃
• SMILES: O=C1NC(=O)N(CCCCCC(=O)N)C(Cc2ccccc2)=C1C(C)C
• InChI: InChI=1/C20H27N3O3/c1-14(2)18-16(13-15-9-5-3-6-10-15)23(20(26)22-19(18)25)12-8-4-7-11-17(21)24/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H2,21,24)(H,22,25,26)

Potential Energy
Epot(MMFF94)=49.7601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.454 g/mol
• logS: -4.24841
• SlogP: 2.73667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0990058
• Sterimol/B1: 3.67945
• Sterimol/B2: 4.03035
• Sterimol/B3: 4.8799
• Sterimol/B4: 7.23303
• Sterimol/L: 17.075

Surface and Volume Properties

• Accessible surface: 614.51
• Positive charged surface: 407.361
• Negative charged surface: 207.149
• Volume: 351.75
• Hydrophobic surface: 376.392
• Hydrophilic surface: 238.118

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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