PUBCHEM-ZINC06189577

MMsINC code: MMs03590136

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₂
• SMILES: O=C(Nc1ccc(cc1C)C)CCC(=O)N\N=C\1/CC(CC=C/1C)C(C)=C
• InChI: InChI=1/C22H29N3O2/c1-14(2)18-8-7-16(4)20(13-18)24-25-22(27)11-10-21(26)23-19-9-6-15(3)12-17(19)5/h6-7,9,12,18H,1,8,10-11,13H2,2-5H3,(H,23,26)(H,25,27)/b24-20+/t18-/m1/s1

Potential Energy
Epot(MMFF94)=98.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.493 g/mol
• logS: -4.65472
• SlogP: 4.42674
• Reactive groups: 0

Topological Properties

• Globularity: 0.0204941
• Sterimol/B1: 3.18311
• Sterimol/B2: 3.56771
• Sterimol/B3: 3.87617
• Sterimol/B4: 7.56443
• Sterimol/L: 20.4168

Surface and Volume Properties

• Accessible surface: 723.815
• Positive charged surface: 469.018
• Negative charged surface: 254.797
• Volume: 381.25
• Hydrophobic surface: 584.477
• Hydrophilic surface: 139.338

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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